1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one

C34H33ClFN5O3 — CID 162462998

About 1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162462998) has the molecular formula C34H33ClFN5O3 and a molecular weight of 614.12 g/mol. Its IUPAC name is 1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 162462998
• Molecular Formula: C34H33ClFN5O3
• Molecular Weight: 614.12 g/mol
• Exact Mass: 613.23
• IUPAC Name: 1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(C)C(n2cnc3c(OCC4CCCN4C)nc4c(F)c(-c5cc(O)cc6ccccc56)c(Cl)cc4c32)C1
• InChI: InChI=1S/C34H33ClFN5O3/c1-4-28(43)40-15-19(2)27(16-40)41-18-37-32-33(41)25-14-26(35)29(24-13-22(42)12-20-8-5-6-10-23(20)24)30(36)31(25)38-34(32)44-17-21-9-7-11-39(21)3/h4-6,8,10,12-14,18-19,21,27,42H,1,7,9,11,15-17H2,2-3H3
• InChIKey: JVSNKOFDGGEGQB-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.12
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 162462998) is 1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)C(n2cnc3c(OCC4CCCN4C)nc4c(F)c(-c5cc(O)cc6ccccc56)c(Cl)cc4c32)C1.

What is the InChIKey of 1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is JVSNKOFDGGEGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN5O3/c1-4-28(43)40-15-19(2)27(16-40)41-18-37-32-33(41)25-14-26(35)29(24-13-22(42)12-20-8-5-6-10-23(20)24)30(36)31(25)38-34(32)44-17-21-9-7-11-39(21)3/h4-6,8,10,12-14,18-19,21,27,42H,1,7,9,11,15-17H2,2-3H3.

What are the key properties of 1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 614.12 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162462998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).