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

C36H32Cl2F2N6O4 — CID 174230615

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

8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 174230615) has the molecular formula C36H32Cl2F2N6O4 and a molecular weight of 721.59 g/mol. Its IUPAC name is 8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
• PubChem CID: 174230615
• Molecular Formula: C36H32Cl2F2N6O4
• Molecular Weight: 721.59 g/mol
• Exact Mass: 720.18
• IUPAC Name: 8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Cl)cc(-c3c(Cl)cc4c(N5C6CCC5CN(C(=O)O)C6)nc(F)nc4c3F)n2)cc1
• InChI: InChI=1S/C36H32Cl2F2N6O4/c1-49-25-9-3-20(4-10-25)16-44(17-21-5-11-26(50-2)12-6-21)30-14-22(37)13-29(41-30)31-28(38)15-27-33(32(31)39)42-35(40)43-34(27)46-23-7-8-24(46)19-45(18-23)36(47)48/h3-6,9-15,23-24H,7-8,16-19H2,1-2H3,(H,47,48)
• InChIKey: QPAOPGYVVBDAMR-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.59
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid (CID 174230615) is 8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.

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

The canonical SMILES for 8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Cl)cc(-c3c(Cl)cc4c(N5C6CCC5CN(C(=O)O)C6)nc(F)nc4c3F)n2)cc1.

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

The InChIKey is QPAOPGYVVBDAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2F2N6O4/c1-49-25-9-3-20(4-10-25)16-44(17-21-5-11-26(50-2)12-6-21)30-14-22(37)13-29(41-30)31-28(38)15-27-33(32(31)39)42-35(40)43-34(27)46-23-7-8-24(46)19-45(18-23)36(47)48/h3-6,9-15,23-24H,7-8,16-19H2,1-2H3,(H,47,48).

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

8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 721.59 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 174230615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).