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

C17H30N4O2 — CID 123407910

IUPACN-[3-(propan-2-ylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)NC(=O)NCCCNC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C17H30N4O2/c1-13(2)20-16(22)18-9-5-10-19-17(23)21-11-8-14-6-3-4-7-15(14)12-21/h7,13-14H,3-6,8-12H2,1-2H3,(H,19,23)(H2,18,20,22)
InChIKeyQRNISELCLYHEBM-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.23
Rot. Bonds5

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

N-[3-(propan-2-ylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide (PubChem CID 123407910) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is N-[3-(propan-2-ylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-(propan-2-ylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
PubChem CID123407910
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC NameN-[3-(propan-2-ylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)NC(=O)NCCCNC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C17H30N4O2/c1-13(2)20-16(22)18-9-5-10-19-17(23)21-11-8-14-6-3-4-7-15(14)12-21/h7,13-14H,3-6,8-12H2,1-2H3,(H,19,23)(H2,18,20,22)
InChIKeyQRNISELCLYHEBM-UHFFFAOYSA-N
XLogP2.23
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.23
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(propan-2-ylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[3-(propan-2-ylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide (CID 123407910) is N-[3-(propan-2-ylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[3-(propan-2-ylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[3-(propan-2-ylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide is CC(C)NC(=O)NCCCNC(=O)N1CCC2CCCC=C2C1.
What is the InChIKey of N-[3-(propan-2-ylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is QRNISELCLYHEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-13(2)20-16(22)18-9-5-10-19-17(23)21-11-8-14-6-3-4-7-15(14)12-21/h7,13-14H,3-6,8-12H2,1-2H3,(H,19,23)(H2,18,20,22).
What are the key properties of N-[3-(propan-2-ylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
N-[3-(propan-2-ylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 322.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(propan-2-ylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 123407910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).