2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile

C34H32ClFN8O — CID 162462990

About 2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile

2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile (PubChem CID 162462990) has the molecular formula C34H32ClFN8O and a molecular weight of 623.14 g/mol. Its IUPAC name is 2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
• PubChem CID: 162462990
• Molecular Formula: C34H32ClFN8O
• Molecular Weight: 623.14 g/mol
• Exact Mass: 622.24
• IUPAC Name: 2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCC(n2cnc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5cccc6cccnc56)c(Cl)cc4c32)CC1CC#N
• InChI: InChI=1S/C34H32ClFN8O/c1-4-27(45)43-14-11-22(15-21(43)10-12-37)44-19-39-32-33(44)25-16-26(35)28(24-9-5-7-20-8-6-13-38-30(20)24)29(36)31(25)40-34(32)42-17-23(18-42)41(2)3/h4-9,13,16,19,21-23H,1,10-11,14-15,17-18H2,2-3H3
• InChIKey: DDFLMBDDTMVRAO-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 94.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.14
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile (CID 162462990) is 2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile is C=CC(=O)N1CCC(n2cnc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5cccc6cccnc56)c(Cl)cc4c32)CC1CC#N.

What is the InChIKey of 2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The InChIKey is DDFLMBDDTMVRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClFN8O/c1-4-27(45)43-14-11-22(15-21(43)10-12-37)44-19-39-32-33(44)25-16-26(35)28(24-9-5-7-20-8-6-13-38-30(20)24)29(36)31(25)40-34(32)42-17-23(18-42)41(2)3/h4-9,13,16,19,21-23H,1,10-11,14-15,17-18H2,2-3H3.

What are the key properties of 2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile has a molecular weight of 623.14 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-quinolin-8-ylimidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile is sourced from PubChem (CID 162462990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).