N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide

C21H32N4O2 — CID 86831325

IUPACN-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide
SMILESO=C(CCNC(=O)NCCCN1CCc2ccccc2C1)NC1CCCC1
InChIInChI=1S/C21H32N4O2/c26-20(24-19-8-3-4-9-19)10-13-23-21(27)22-12-5-14-25-15-11-17-6-1-2-7-18(17)16-25/h1-2,6-7,19H,3-5,8-16H2,(H,24,26)(H2,22,23,27)
InChIKeyHZVVHHVXBAEOSI-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.18
Rot. Bonds8

About N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide

N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide (PubChem CID 86831325) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide
PubChem CID86831325
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC NameN-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide
SMILESO=C(CCNC(=O)NCCCN1CCc2ccccc2C1)NC1CCCC1
InChIInChI=1S/C21H32N4O2/c26-20(24-19-8-3-4-9-19)10-13-23-21(27)22-12-5-14-25-15-11-17-6-1-2-7-18(17)16-25/h1-2,6-7,19H,3-5,8-16H2,(H,24,26)(H2,22,23,27)
InChIKeyHZVVHHVXBAEOSI-UHFFFAOYSA-N
XLogP2.18
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide
CID 86938834
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8896823
2-(cyclopropylmethylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 119851340
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 50768066
1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
CID 78880738
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
7-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]heptanamide;dihydrochloride
CID 119851304
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexanamine
CID 60743974
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 87005803
N-cyclopentyl-3-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110983412
1-cyclopentyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 86929747

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide?
The IUPAC name of N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide (CID 86831325) is N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide.
What is the SMILES notation for N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide?
The canonical SMILES for N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide is O=C(CCNC(=O)NCCCN1CCc2ccccc2C1)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide?
The InChIKey is HZVVHHVXBAEOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c26-20(24-19-8-3-4-9-19)10-13-23-21(27)22-12-5-14-25-15-11-17-6-1-2-7-18(17)16-25/h1-2,6-7,19H,3-5,8-16H2,(H,24,26)(H2,22,23,27).
What are the key properties of N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide?
N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide has a molecular weight of 372.51 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide is sourced from PubChem (CID 86831325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).