[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(7-hydroxy-3-methylheptyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone

C34H42ClFN2O3 — CID 123575890

IUPAC[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(7-hydroxy-3-methylheptyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
SMILESCC(CCCCO)CCC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(CO)c(Cl)c4)cc23)CC1
InChIInChI=1S/C34H42ClFN2O3/c1-21(4-2-3-15-39)5-6-22-7-12-26(13-8-22)38-33-27-16-24(25-17-30(35)29(20-40)31(36)18-25)11-14-32(27)37-19-28(33)34(41)23-9-10-23/h11,14,16-19,21-23,26,39-40H,2-10,12-13,15,20H2,1H3,(H,37,38)
InChIKeyYDKPKRHAWULWEZ-UHFFFAOYSA-N
MW581.17 g/mol
LogP8.33
Rot. Bonds13

About [6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(7-hydroxy-3-methylheptyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone

[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(7-hydroxy-3-methylheptyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone (PubChem CID 123575890) has the molecular formula C34H42ClFN2O3 and a molecular weight of 581.17 g/mol. Its IUPAC name is [6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(7-hydroxy-3-methylheptyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(7-hydroxy-3-methylheptyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
PubChem CID123575890
Molecular FormulaC34H42ClFN2O3
Molecular Weight581.17 g/mol
Exact Mass580.29
IUPAC Name[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(7-hydroxy-3-methylheptyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
SMILESCC(CCCCO)CCC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(CO)c(Cl)c4)cc23)CC1
InChIInChI=1S/C34H42ClFN2O3/c1-21(4-2-3-15-39)5-6-22-7-12-26(13-8-22)38-33-27-16-24(25-17-30(35)29(20-40)31(36)18-25)11-14-32(27)37-19-28(33)34(41)23-9-10-23/h11,14,16-19,21-23,26,39-40H,2-10,12-13,15,20H2,1H3,(H,37,38)
InChIKeyYDKPKRHAWULWEZ-UHFFFAOYSA-N
XLogP8.33
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.17
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(7-hydroxy-3-methylheptyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(7-hydroxy-3-methylheptyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone (CID 123575890) is [6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(7-hydroxy-3-methylheptyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(7-hydroxy-3-methylheptyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(7-hydroxy-3-methylheptyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone is CC(CCCCO)CCC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(CO)c(Cl)c4)cc23)CC1.
What is the InChIKey of [6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(7-hydroxy-3-methylheptyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is YDKPKRHAWULWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClFN2O3/c1-21(4-2-3-15-39)5-6-22-7-12-26(13-8-22)38-33-27-16-24(25-17-30(35)29(20-40)31(36)18-25)11-14-32(27)37-19-28(33)34(41)23-9-10-23/h11,14,16-19,21-23,26,39-40H,2-10,12-13,15,20H2,1H3,(H,37,38).
What are the key properties of [6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(7-hydroxy-3-methylheptyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
[6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(7-hydroxy-3-methylheptyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 581.17 g/mol, XLogP of 8.33, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-chloro-5-fluoro-4-(hydroxymethyl)phenyl]-4-[[4-(7-hydroxy-3-methylheptyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 123575890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).