10-[2-[[3-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-6-methyl-2-pyridinyl]methoxymethyl]-6-methyl-3-pyridinyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C44H52N10O — CID 22249482

About 10-[2-[[3-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-6-methyl-2-pyridinyl]methoxymethyl]-6-methyl-3-pyridinyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

10-[2-[[3-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-6-methyl-2-pyridinyl]methoxymethyl]-6-methyl-3-pyridinyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 22249482) has the molecular formula C44H52N10O and a molecular weight of 736.97 g/mol. Its IUPAC name is 10-[2-[[3-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-6-methyl-2-pyridinyl]methoxymethyl]-6-methyl-3-pyridinyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

• Compound Name: 10-[2-[[3-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-6-methyl-2-pyridinyl]methoxymethyl]-6-methyl-3-pyridinyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
• PubChem CID: 22249482
• Molecular Formula: C44H52N10O
• Molecular Weight: 736.97 g/mol
• Exact Mass: 736.43
• IUPAC Name: 10-[2-[[3-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-6-methyl-2-pyridinyl]methoxymethyl]-6-methyl-3-pyridinyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
• SMILES: CCC(CC)n1ccc2c(C)nc3c(-c4ccc(C)nc4COCc4nc(C)ccc4-c4c(C)nn5c4nc(C)c4ccn(C(CC)CC)c45)c(C)nn3c21
• InChI: InChI=1S/C44H52N10O/c1-11-31(12-2)51-21-19-33-27(7)47-41-39(29(9)49-53(41)43(33)51)35-17-15-25(5)45-37(35)23-55-24-38-36(18-16-26(6)46-38)40-30(10)50-54-42(40)48-28(8)34-20-22-52(44(34)54)32(13-3)14-4/h15-22,31-32H,11-14,23-24H2,1-10H3
• InChIKey: VLBUZZJRMULBCN-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 105.25 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.97
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 10-[2-[[3-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-6-methyl-2-pyridinyl]methoxymethyl]-6-methyl-3-pyridinyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?

The IUPAC name of 10-[2-[[3-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-6-methyl-2-pyridinyl]methoxymethyl]-6-methyl-3-pyridinyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 22249482) is 10-[2-[[3-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-6-methyl-2-pyridinyl]methoxymethyl]-6-methyl-3-pyridinyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

What is the SMILES notation for 10-[2-[[3-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-6-methyl-2-pyridinyl]methoxymethyl]-6-methyl-3-pyridinyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?

The canonical SMILES for 10-[2-[[3-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-6-methyl-2-pyridinyl]methoxymethyl]-6-methyl-3-pyridinyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CCC(CC)n1ccc2c(C)nc3c(-c4ccc(C)nc4COCc4nc(C)ccc4-c4c(C)nn5c4nc(C)c4ccn(C(CC)CC)c45)c(C)nn3c21.

What is the InChIKey of 10-[2-[[3-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-6-methyl-2-pyridinyl]methoxymethyl]-6-methyl-3-pyridinyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?

The InChIKey is VLBUZZJRMULBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N10O/c1-11-31(12-2)51-21-19-33-27(7)47-41-39(29(9)49-53(41)43(33)51)35-17-15-25(5)45-37(35)23-55-24-38-36(18-16-26(6)46-38)40-30(10)50-54-42(40)48-28(8)34-20-22-52(44(34)54)32(13-3)14-4/h15-22,31-32H,11-14,23-24H2,1-10H3.

What are the key properties of 10-[2-[[3-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-6-methyl-2-pyridinyl]methoxymethyl]-6-methyl-3-pyridinyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?

10-[2-[[3-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-6-methyl-2-pyridinyl]methoxymethyl]-6-methyl-3-pyridinyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 736.97 g/mol, XLogP of 10.09, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-[[3-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-6-methyl-2-pyridinyl]methoxymethyl]-6-methyl-3-pyridinyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 22249482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).