21,21-dimethyl-3-(4-methylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-1-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-2-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

C₁₅₁H₁₀₂N₁₂S₄ — CID 160903658

About 21,21-dimethyl-3-(4-methylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-1-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-2-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

21,21-dimethyl-3-(4-methylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-1-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-2-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (PubChem CID 160903658) has the molecular formula C₁₅₁H₁₀₂N₁₂S₄ and a molecular weight of 2217.86 g/mol. Its IUPAC name is 21,21-dimethyl-3-(4-methylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-1-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-2-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 21,21-dimethyl-3-(4-methylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-1-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-2-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
• PubChem CID: 160903658
• Molecular Formula: C₁₅₁H₁₀₂N₁₂S₄
• Molecular Weight: 2217.86 g/mol
• Exact Mass: 2215.75
• IUPAC Name: 21,21-dimethyl-3-(4-methylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-1-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-2-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
• SMILES: CC1(C)c2ccccc2-c2c1sc1c2ccc2c3ccccc3n(-c3nc(-c4ccc5ccccc5c4)c4ccccc4n3)c21.CC1(C)c2ccccc2-c2c1sc1c2ccc2c3ccccc3n(-c3nc(-c4cccc5ccccc45)c4ccccc4n3)c21.Cc1nc(-n2c3ccccc3c3ccc4c5c(sc4c32)C(C)(C)c2ccccc2-5)nc2ccccc12.[2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4ccc5c6c(sc5c43)C(C)(C)c3ccccc3-6)nc3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/2C41H27N3S.C37H25N3S.C32H23N3S/c1-41(2)32-19-8-5-16-29(32)35-31-23-22-28-26-15-7-10-21-34(26)44(37(28)38(31)45-39(35)41)40-42-33-20-9-6-17-30(33)36(43-40)27-18-11-13-24-12-3-4-14-25(24)27;1-41(2)32-16-8-5-14-29(32)35-31-22-21-28-27-13-7-10-18-34(27)44(37(28)38(31)45-39(35)41)40-42-33-17-9-6-15-30(33)36(43-40)26-20-19-24-11-3-4-12-25(24)23-26;1-37(2)28-17-9-6-15-25(28)31-27-21-20-24-23-14-8-11-19-30(23)40(33(24)34(27)41-35(31)37)36-38-29-18-10-7-16-26(29)32(39-36)22-12-4-3-5-13-22;1-18-19-10-5-8-14-25(19)34-31(33-18)35-26-15-9-6-11-20(26)21-16-17-23-27-22-12-4-7-13-24(22)32(2,3)30(27)36-29(23)28(21)35/h2*3-23H,1-2H3;3-21H,1-2H3;4-17H,1-3H3/i;;3D,4D,5D,12D,13D
• InChIKey: SPVNILJGQDKLAZ-RIAZZBICSA-N
• XLogP: 40.61
• TPSA: 122.84 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2217.86
LogP ≤ 5	40.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-3-(4-methylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-1-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-2-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?

The IUPAC name of 21,21-dimethyl-3-(4-methylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-1-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-2-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (CID 160903658) is 21,21-dimethyl-3-(4-methylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-1-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-2-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.

What is the SMILES notation for 21,21-dimethyl-3-(4-methylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-1-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-2-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?

The canonical SMILES for 21,21-dimethyl-3-(4-methylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-1-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-2-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is CC1(C)c2ccccc2-c2c1sc1c2ccc2c3ccccc3n(-c3nc(-c4ccc5ccccc5c4)c4ccccc4n3)c21.CC1(C)c2ccccc2-c2c1sc1c2ccc2c3ccccc3n(-c3nc(-c4cccc5ccccc45)c4ccccc4n3)c21.Cc1nc(-n2c3ccccc3c3ccc4c5c(sc4c32)C(C)(C)c2ccccc2-5)nc2ccccc12.[2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4ccc5c6c(sc5c43)C(C)(C)c3ccccc3-6)nc3ccccc23)c([2H])c1[2H].

What is the InChIKey of 21,21-dimethyl-3-(4-methylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-1-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-2-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?

The InChIKey is SPVNILJGQDKLAZ-RIAZZBICSA-N. The full InChI is InChI=1S/2C41H27N3S.C37H25N3S.C32H23N3S/c1-41(2)32-19-8-5-16-29(32)35-31-23-22-28-26-15-7-10-21-34(26)44(37(28)38(31)45-39(35)41)40-42-33-20-9-6-17-30(33)36(43-40)27-18-11-13-24-12-3-4-14-25(24)27;1-41(2)32-16-8-5-14-29(32)35-31-22-21-28-27-13-7-10-18-34(27)44(37(28)38(31)45-39(35)41)40-42-33-17-9-6-15-30(33)36(43-40)26-20-19-24-11-3-4-12-25(24)23-26;1-37(2)28-17-9-6-15-25(28)31-27-21-20-24-23-14-8-11-19-30(23)40(33(24)34(27)41-35(31)37)36-38-29-18-10-7-16-26(29)32(39-36)22-12-4-3-5-13-22;1-18-19-10-5-8-14-25(19)34-31(33-18)35-26-15-9-6-11-20(26)21-16-17-23-27-22-12-4-7-13-24(22)32(2,3)30(27)36-29(23)28(21)35/h2*3-23H,1-2H3;3-21H,1-2H3;4-17H,1-3H3/i;;3D,4D,5D,12D,13D;.

What are the key properties of 21,21-dimethyl-3-(4-methylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-1-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-2-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?

21,21-dimethyl-3-(4-methylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-1-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-2-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene has a molecular weight of 2217.86 g/mol, XLogP of 40.61, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-dimethyl-3-(4-methylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-1-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-(4-naphthalen-2-ylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;21,21-dimethyl-3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is sourced from PubChem (CID 160903658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160903658 — identifiers, structure, computed properties (public domain)

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