N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-isoquinolin-4-ylpropanamide

C33H40N4O — CID 149471860

IUPACN-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-isoquinolin-4-ylpropanamide
SMILESNC1CCC(NC(=O)CC(c2cncc3ccccc23)c2cn(CC3CCCCC3)c3ccccc23)CC1
InChIInChI=1S/C33H40N4O/c34-25-14-16-26(17-15-25)36-33(38)18-29(30-20-35-19-24-10-4-5-11-27(24)30)31-22-37(21-23-8-2-1-3-9-23)32-13-7-6-12-28(31)32/h4-7,10-13,19-20,22-23,25-26,29H,1-3,8-9,14-18,21,34H2,(H,36,38)
InChIKeyZBMXCSWCOSOXCR-UHFFFAOYSA-N
MW508.71 g/mol
LogP6.68
Rot. Bonds7

About N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-isoquinolin-4-ylpropanamide

N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-isoquinolin-4-ylpropanamide (PubChem CID 149471860) has the molecular formula C33H40N4O and a molecular weight of 508.71 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-isoquinolin-4-ylpropanamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-isoquinolin-4-ylpropanamide
PubChem CID149471860
Molecular FormulaC33H40N4O
Molecular Weight508.71 g/mol
Exact Mass508.32
IUPAC NameN-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-isoquinolin-4-ylpropanamide
SMILESNC1CCC(NC(=O)CC(c2cncc3ccccc23)c2cn(CC3CCCCC3)c3ccccc23)CC1
InChIInChI=1S/C33H40N4O/c34-25-14-16-26(17-15-25)36-33(38)18-29(30-20-35-19-24-10-4-5-11-27(24)30)31-22-37(21-23-8-2-1-3-9-23)32-13-7-6-12-28(31)32/h4-7,10-13,19-20,22-23,25-26,29H,1-3,8-9,14-18,21,34H2,(H,36,38)
InChIKeyZBMXCSWCOSOXCR-UHFFFAOYSA-N
XLogP6.68
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-quinolin-3-ylpropanamide
CID 162460048
N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 166691579
N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-4-(3-methylphenyl)butanamide;hydrochloride
CID 162460029
3-[1-(cyclohexylmethyl)indol-3-yl]-N-[4-[2-(hydroxyamino)-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)propanamide
CID 142579603
N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 166691495
4-[[3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanoyl]amino]-N-hydroxycyclohexane-1-carboxamide;hydrochloride
CID 166691488
3-[1-(cyclopentylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579389
N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 162459873
N-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide
CID 142579439
4-[4-[1-(cyclohexylmethyl)indol-3-yl]-4-pyridin-3-ylbutyl]cyclohexan-1-amine
CID 160785399
1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 158643781
5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride
CID 158883705

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-isoquinolin-4-ylpropanamide?
The IUPAC name of N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-isoquinolin-4-ylpropanamide (CID 149471860) is N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-isoquinolin-4-ylpropanamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-isoquinolin-4-ylpropanamide?
The canonical SMILES for N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-isoquinolin-4-ylpropanamide is NC1CCC(NC(=O)CC(c2cncc3ccccc23)c2cn(CC3CCCCC3)c3ccccc23)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-isoquinolin-4-ylpropanamide?
The InChIKey is ZBMXCSWCOSOXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O/c34-25-14-16-26(17-15-25)36-33(38)18-29(30-20-35-19-24-10-4-5-11-27(24)30)31-22-37(21-23-8-2-1-3-9-23)32-13-7-6-12-28(31)32/h4-7,10-13,19-20,22-23,25-26,29H,1-3,8-9,14-18,21,34H2,(H,36,38).
What are the key properties of N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-isoquinolin-4-ylpropanamide?
N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-isoquinolin-4-ylpropanamide has a molecular weight of 508.71 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-isoquinolin-4-ylpropanamide is sourced from PubChem (CID 149471860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).