N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide

C31H38N4O2 — CID 15104617

IUPACN-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide
SMILESCCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C31H38N4O2/c1-3-5-11-17-35(18-12-6-4-2)31(37)29(20-25-22-32-27-16-10-9-15-26(25)27)34-30(36)28-19-23-13-7-8-14-24(23)21-33-28/h7-10,13-16,19,21-22,29,32H,3-6,11-12,17-18,20H2,1-2H3,(H,34,36)/t29-/m1/s1
InChIKeySZMCKSZRKMVYSQ-GDLZYMKVSA-N
MW498.67 g/mol
LogP6.27
Rot. Bonds13

About N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide

N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide (PubChem CID 15104617) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide
PubChem CID15104617
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC NameN-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide
SMILESCCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C31H38N4O2/c1-3-5-11-17-35(18-12-6-4-2)31(37)29(20-25-22-32-27-16-10-9-15-26(25)27)34-30(36)28-19-23-13-7-8-14-24(23)21-33-28/h7-10,13-16,19,21-22,29,32H,3-6,11-12,17-18,20H2,1-2H3,(H,34,36)/t29-/m1/s1
InChIKeySZMCKSZRKMVYSQ-GDLZYMKVSA-N
XLogP6.27
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide (CID 15104617) is N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide is CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2ccccc2cn1.
What is the InChIKey of N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide?
The InChIKey is SZMCKSZRKMVYSQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-3-5-11-17-35(18-12-6-4-2)31(37)29(20-25-22-32-27-16-10-9-15-26(25)27)34-30(36)28-19-23-13-7-8-14-24(23)21-33-28/h7-10,13-16,19,21-22,29,32H,3-6,11-12,17-18,20H2,1-2H3,(H,34,36)/t29-/m1/s1.
What are the key properties of N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide?
N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide has a molecular weight of 498.67 g/mol, XLogP of 6.27, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 15104617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).