propan-2-yl 1-[3,3-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate

C35H46N2O4 — CID 126718665

IUPACpropan-2-yl 1-[3,3-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCCC(C)(C)CC(=O)N(CC1CCC(c2ccc(OC)c(C)c2)CC1)c1nccc2cc(C(=O)OC(C)C)ccc12
InChIInChI=1S/C35H46N2O4/c1-8-35(5,6)21-32(38)37(22-25-9-11-26(12-10-25)27-14-16-31(40-7)24(4)19-27)33-30-15-13-29(34(39)41-23(2)3)20-28(30)17-18-36-33/h13-20,23,25-26H,8-12,21-22H2,1-7H3
InChIKeyJDRPHTBKYJKZAO-UHFFFAOYSA-N
MW558.76 g/mol
LogP8.25
Rot. Bonds10

About propan-2-yl 1-[3,3-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate

propan-2-yl 1-[3,3-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718665) has the molecular formula C35H46N2O4 and a molecular weight of 558.76 g/mol. Its IUPAC name is propan-2-yl 1-[3,3-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[3,3-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718665
Molecular FormulaC35H46N2O4
Molecular Weight558.76 g/mol
Exact Mass558.35
IUPAC Namepropan-2-yl 1-[3,3-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCCC(C)(C)CC(=O)N(CC1CCC(c2ccc(OC)c(C)c2)CC1)c1nccc2cc(C(=O)OC(C)C)ccc12
InChIInChI=1S/C35H46N2O4/c1-8-35(5,6)21-32(38)37(22-25-9-11-26(12-10-25)27-14-16-31(40-7)24(4)19-27)33-30-15-13-29(34(39)41-23(2)3)20-28(30)17-18-36-33/h13-20,23,25-26H,8-12,21-22H2,1-7H3
InChIKeyJDRPHTBKYJKZAO-UHFFFAOYSA-N
XLogP8.25
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 1-[3,3-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate with MolForge

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Related Compounds

(3-Methoxynaphthalen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 9325257
3-methoxy-N-(4-methyl-2-pyridyl)-2-naphthamide
CID 16391032
3-methoxy-N-(5-methyl-2-pyridinyl)-2-naphthalenecarboxamide
CID 16391033
3-ethoxy-N-pyridin-2-ylnaphthalene-2-carboxamide
CID 5302933
N-methyl-6-[[2-[(4-piperidin-4-ylbenzoyl)amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide
CID 145351784
1-{4-[(4-Isopropylphenoxy)methyl]benzoyl}-4-pyridin-2-ylpiperazine
CID 3238604
[3-(Acetyloxymethyl)-6,7-dimethoxy-4-[2-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)-4-pyridinyl]naphthalen-2-yl]methyl acetate;hydrochloride
CID 45263853
N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]naphthalene-2-carboxamide
CID 45483564
N-[[(4aS)-2-(3-methyl-2-pyridinyl)-10-oxo-4aH-chromeno[3,2-c]pyridin-3-yl]methyl]-7-methylnaphthalene-2-carboxamide
CID 45483575
6-[[2-[[4-[1-(2-hydroxyethyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide
CID 145988151
N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methoxybenzamide
CID 67976750
N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-methoxybenzamide
CID 71115240

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[3,3-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of propan-2-yl 1-[3,3-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718665) is propan-2-yl 1-[3,3-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for propan-2-yl 1-[3,3-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for propan-2-yl 1-[3,3-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate is CCC(C)(C)CC(=O)N(CC1CCC(c2ccc(OC)c(C)c2)CC1)c1nccc2cc(C(=O)OC(C)C)ccc12.
What is the InChIKey of propan-2-yl 1-[3,3-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is JDRPHTBKYJKZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O4/c1-8-35(5,6)21-32(38)37(22-25-9-11-26(12-10-25)27-14-16-31(40-7)24(4)19-27)33-30-15-13-29(34(39)41-23(2)3)20-28(30)17-18-36-33/h13-20,23,25-26H,8-12,21-22H2,1-7H3.
What are the key properties of propan-2-yl 1-[3,3-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate?
propan-2-yl 1-[3,3-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 558.76 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[3,3-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).