N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide

C21H36N4O2 — CID 123837159

IUPACN-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCCCNC(=O)N1CCC2CCCC=C2C1)NC1CCCCCC1
InChIInChI=1S/C21H36N4O2/c26-20(24-19-10-3-1-2-4-11-19)22-13-7-14-23-21(27)25-15-12-17-8-5-6-9-18(17)16-25/h9,17,19H,1-8,10-16H2,(H,23,27)(H2,22,24,26)
InChIKeyPOUKJDSHEVEATD-UHFFFAOYSA-N
MW376.55 g/mol
LogP3.54
Rot. Bonds5

About N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide

N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide (PubChem CID 123837159) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
PubChem CID123837159
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC NameN-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCCCNC(=O)N1CCC2CCCC=C2C1)NC1CCCCCC1
InChIInChI=1S/C21H36N4O2/c26-20(24-19-10-3-1-2-4-11-19)22-13-7-14-23-21(27)25-15-12-17-8-5-6-9-18(17)16-25/h9,17,19H,1-8,10-16H2,(H,23,27)(H2,22,24,26)
InChIKeyPOUKJDSHEVEATD-UHFFFAOYSA-N
XLogP3.54
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123235675
1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea
CID 66794822
N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123678533
N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123970930
N-[3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123719557
N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123858358
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one
CID 66794660
1-cyclohexyl-3-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]urea
CID 46588795
N-[3-(cyclopropylamino)propyl]azepane-1-carboxamide
CID 79152117
1-cyclohexyl-3-[3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]urea
CID 26434990
1-cyclopentyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea
CID 110747697
1-cyclohexyl-3-(5-piperidin-1-ylpentyl)urea
CID 110446919

Frequently Asked Questions

What is the IUPAC name of N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide (CID 123837159) is N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide is O=C(NCCCNC(=O)N1CCC2CCCC=C2C1)NC1CCCCCC1.
What is the InChIKey of N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is POUKJDSHEVEATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c26-20(24-19-10-3-1-2-4-11-19)22-13-7-14-23-21(27)25-15-12-17-8-5-6-9-18(17)16-25/h9,17,19H,1-8,10-16H2,(H,23,27)(H2,22,24,26).
What are the key properties of N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 376.55 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 123837159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).