4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidine-2-carbonitrile

C34H31ClFN7O2 — CID 162462937

About 4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidine-2-carbonitrile

4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidine-2-carbonitrile (PubChem CID 162462937) has the molecular formula C34H31ClFN7O2 and a molecular weight of 624.12 g/mol. Its IUPAC name is 4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidine-2-carbonitrile
• PubChem CID: 162462937
• Molecular Formula: C34H31ClFN7O2
• Molecular Weight: 624.12 g/mol
• Exact Mass: 623.22
• IUPAC Name: 4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidine-2-carbonitrile
• SMILES: C=CC(=O)N1CCC(n2cnc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5cc(O)cc6ccccc56)c(Cl)cc4c32)CC1C#N
• InChI: InChI=1S/C34H31ClFN7O2/c1-4-28(45)42-10-9-20(12-21(42)15-37)43-18-38-32-33(43)26-14-27(35)29(25-13-23(44)11-19-7-5-6-8-24(19)25)30(36)31(26)39-34(32)41-16-22(17-41)40(2)3/h4-8,11,13-14,18,20-22,44H,1,9-10,12,16-17H2,2-3H3
• InChIKey: QEPXDFDQBVHEKK-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 101.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.12
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
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 4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidine-2-carbonitrile?

The IUPAC name of 4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidine-2-carbonitrile (CID 162462937) is 4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidine-2-carbonitrile.

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

The canonical SMILES for 4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidine-2-carbonitrile is C=CC(=O)N1CCC(n2cnc3c(N4CC(N(C)C)C4)nc4c(F)c(-c5cc(O)cc6ccccc56)c(Cl)cc4c32)CC1C#N.

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

The InChIKey is QEPXDFDQBVHEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN7O2/c1-4-28(45)42-10-9-20(12-21(42)15-37)43-18-38-32-33(43)26-14-27(35)29(25-13-23(44)11-19-7-5-6-8-24(19)25)30(36)31(26)39-34(32)41-16-22(17-41)40(2)3/h4-8,11,13-14,18,20-22,44H,1,9-10,12,16-17H2,2-3H3.

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

4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidine-2-carbonitrile has a molecular weight of 624.12 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidine-2-carbonitrile is sourced from PubChem (CID 162462937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).