7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one

C29H34ClNO2 — CID 58380937

IUPAC7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one
SMILESCCC(CCC1CC1)C1(c2ccccc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C29H34ClNO2/c1-2-22(11-10-20-8-9-20)29(23-6-4-3-5-7-23)15-12-24(13-16-29)33-27-18-21-14-17-31-28(32)25(21)19-26(27)30/h3-7,14,17-20,22,24H,2,8-13,15-16H2,1H3,(H,31,32)
InChIKeyHVDGNZKLVWLRCI-UHFFFAOYSA-N
MW464.05 g/mol
LogP7.66
Rot. Bonds8

About 7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one

7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one (PubChem CID 58380937) has the molecular formula C29H34ClNO2 and a molecular weight of 464.05 g/mol. Its IUPAC name is 7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one
PubChem CID58380937
Molecular FormulaC29H34ClNO2
Molecular Weight464.05 g/mol
Exact Mass463.23
IUPAC Name7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one
SMILESCCC(CCC1CC1)C1(c2ccccc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C29H34ClNO2/c1-2-22(11-10-20-8-9-20)29(23-6-4-3-5-7-23)15-12-24(13-16-29)33-27-18-21-14-17-31-28(32)25(21)19-26(27)30/h3-7,14,17-20,22,24H,2,8-13,15-16H2,1H3,(H,31,32)
InChIKeyHVDGNZKLVWLRCI-UHFFFAOYSA-N
XLogP7.66
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.05
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one with MolForge

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Related Compounds

6-[4-[(1R)-1-aminopropyl]-4-(4-fluoro-3-methoxyphenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 67075398
7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one
CID 67072683
4-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)oxy]-1-phenylcyclohexane-1-carboxamide
CID 68548680
7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one
CID 160536289
6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole
CID 143916927
6-[4-[amino(cyclopropyl)methyl]-4-methylcyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44598996
7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one
CID 163459251
6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene
CID 143705642
6-[4-(3-amino-5-methylhexan-3-yl)-4-ethylcyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 67329784
6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 58380989
6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one
CID 67075509
7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one
CID 58468127

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one (CID 58380937) is 7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one is CCC(CCC1CC1)C1(c2ccccc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one?
The InChIKey is HVDGNZKLVWLRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClNO2/c1-2-22(11-10-20-8-9-20)29(23-6-4-3-5-7-23)15-12-24(13-16-29)33-27-18-21-14-17-31-28(32)25(21)19-26(27)30/h3-7,14,17-20,22,24H,2,8-13,15-16H2,1H3,(H,31,32).
What are the key properties of 7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one?
7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one has a molecular weight of 464.05 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[4-(1-cyclopropylpentan-3-yl)-4-phenylcyclohexyl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 58380937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).