3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-iodo-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C40H39Cl2F2IN6O4 — CID 174236801

About 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-iodo-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-iodo-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174236801) has the molecular formula C40H39Cl2F2IN6O4 and a molecular weight of 903.60 g/mol. Its IUPAC name is 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-iodo-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-iodo-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 174236801
• Molecular Formula: C40H39Cl2F2IN6O4
• Molecular Weight: 903.60 g/mol
• Exact Mass: 902.14
• IUPAC Name: 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-iodo-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Cl)c(I)c(-c3c(Cl)cc4c(N5CC6CCC(C(C)(C)C)(C5)N6C(=O)O)nc(F)nc4c3F)n2)cc1
• InChI: InChI=1S/C40H39Cl2F2IN6O4/c1-39(2,3)40-15-14-24(51(40)38(52)53)20-50(21-40)36-27-16-28(41)31(32(43)34(27)47-37(44)48-36)35-33(45)29(42)17-30(46-35)49(18-22-6-10-25(54-4)11-7-22)19-23-8-12-26(55-5)13-9-23/h6-13,16-17,24H,14-15,18-21H2,1-5H3,(H,52,53)
• InChIKey: GPZOFRVQYWMDRW-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.60
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-iodo-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-iodo-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 174236801) is 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-iodo-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-iodo-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-iodo-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Cl)c(I)c(-c3c(Cl)cc4c(N5CC6CCC(C(C)(C)C)(C5)N6C(=O)O)nc(F)nc4c3F)n2)cc1.

What is the InChIKey of 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-iodo-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is GPZOFRVQYWMDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39Cl2F2IN6O4/c1-39(2,3)40-15-14-24(51(40)38(52)53)20-50(21-40)36-27-16-28(41)31(32(43)34(27)47-37(44)48-36)35-33(45)29(42)17-30(46-35)49(18-22-6-10-25(54-4)11-7-22)19-23-8-12-26(55-5)13-9-23/h6-13,16-17,24H,14-15,18-21H2,1-5H3,(H,52,53).

What are the key properties of 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-iodo-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-iodo-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 903.60 g/mol, XLogP of 9.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-iodo-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-1-tert-butyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174236801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).