[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone

C29H31ClFN3O2 — CID 66715343

IUPAC[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone
SMILESO=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1N1CCC(CN2CCCC2)CC1)C1CC1
InChIInChI=1S/C29H31ClFN3O2/c30-24-14-21(15-25(31)29(24)36)20-5-6-26-22(13-20)27(23(16-32-26)28(35)19-3-4-19)34-11-7-18(8-12-34)17-33-9-1-2-10-33/h5-6,13-16,18-19,36H,1-4,7-12,17H2
InChIKeyNTHNZJUGMUPVGV-UHFFFAOYSA-N
MW508.04 g/mol
LogP6.30
Rot. Bonds6

About [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone

[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone (PubChem CID 66715343) has the molecular formula C29H31ClFN3O2 and a molecular weight of 508.04 g/mol. Its IUPAC name is [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone
PubChem CID66715343
Molecular FormulaC29H31ClFN3O2
Molecular Weight508.04 g/mol
Exact Mass507.21
IUPAC Name[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone
SMILESO=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1N1CCC(CN2CCCC2)CC1)C1CC1
InChIInChI=1S/C29H31ClFN3O2/c30-24-14-21(15-25(31)29(24)36)20-5-6-26-22(13-20)27(23(16-32-26)28(35)19-3-4-19)34-11-7-18(8-12-34)17-33-9-1-2-10-33/h5-6,13-16,18-19,36H,1-4,7-12,17H2
InChIKeyNTHNZJUGMUPVGV-UHFFFAOYSA-N
XLogP6.30
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone (CID 66715343) is [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone is O=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1N1CCC(CN2CCCC2)CC1)C1CC1.
What is the InChIKey of [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is NTHNZJUGMUPVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN3O2/c30-24-14-21(15-25(31)29(24)36)20-5-6-26-22(13-20)27(23(16-32-26)28(35)19-3-4-19)34-11-7-18(8-12-34)17-33-9-1-2-10-33/h5-6,13-16,18-19,36H,1-4,7-12,17H2.
What are the key properties of [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone?
[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 508.04 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 66715343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).