N-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide

C27H30N4O2 — CID 22909402

IUPACN-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide
SMILESCOc1ccc2c(C3CCN(CCCNC(=O)c4nccc5ccccc45)CC3)c[nH]c2c1
InChIInChI=1S/C27H30N4O2/c1-33-21-7-8-23-24(18-30-25(23)17-21)20-10-15-31(16-11-20)14-4-12-29-27(32)26-22-6-3-2-5-19(22)9-13-28-26/h2-3,5-9,13,17-18,20,30H,4,10-12,14-16H2,1H3,(H,29,32)
InChIKeyJNKMITHUMIWCJQ-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.72
Rot. Bonds7

About N-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide

N-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide (PubChem CID 22909402) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide
PubChem CID22909402
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide
SMILESCOc1ccc2c(C3CCN(CCCNC(=O)c4nccc5ccccc45)CC3)c[nH]c2c1
InChIInChI=1S/C27H30N4O2/c1-33-21-7-8-23-24(18-30-25(23)17-21)20-10-15-31(16-11-20)14-4-12-29-27(32)26-22-6-3-2-5-19(22)9-13-28-26/h2-3,5-9,13,17-18,20,30H,4,10-12,14-16H2,1H3,(H,29,32)
InChIKeyJNKMITHUMIWCJQ-UHFFFAOYSA-N
XLogP4.72
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide
CID 22909497
3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride
CID 131720346
N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride
CID 119392304
methyl 3-[1-(3-aminopropyl)piperidin-4-yl]-1H-indole-6-carboxylate
CID 22909425
N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]benzamide
CID 54526531
quinolin-3-yl N-[2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]carbamate
CID 67754639
N-[3-[4-[4-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]propyl]quinoline-4-carboxamide
CID 22909452
N-[3-[4-(4-cyano-1H-indol-3-yl)piperidin-1-yl]propyl]quinoline-4-carboxamide
CID 22909477
(2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide
CID 23046179
2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione
CID 44515810
4-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 134042470
3-(1-butylpiperidin-4-yl)-1H-indole
CID 21135948

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide (CID 22909402) is N-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide is COc1ccc2c(C3CCN(CCCNC(=O)c4nccc5ccccc45)CC3)c[nH]c2c1.
What is the InChIKey of N-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide?
The InChIKey is JNKMITHUMIWCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-33-21-7-8-23-24(18-30-25(23)17-21)20-10-15-31(16-11-20)14-4-12-29-27(32)26-22-6-3-2-5-19(22)9-13-28-26/h2-3,5-9,13,17-18,20,30H,4,10-12,14-16H2,1H3,(H,29,32).
What are the key properties of N-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide?
N-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 22909402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).