5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide

C32H33N7O3 — CID 146637733

IUPAC5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide
SMILESCCCNCC(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(C(N)=O)nc1)c1cnccc12
InChIInChI=1S/C32H33N7O3/c1-2-12-34-19-28(40)38-14-10-32(11-15-38)24-9-13-35-18-27(24)39(31(32)42)20-26-29(22-7-8-25(30(33)41)36-17-22)23-6-4-3-5-21(23)16-37-26/h3-9,13,16-18,34H,2,10-12,14-15,19-20H2,1H3,(H2,33,41)
InChIKeyVTCLFCIOAWFMHB-UHFFFAOYSA-N
MW563.66 g/mol
LogP3.20
Rot. Bonds8

About 5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide

5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide (PubChem CID 146637733) has the molecular formula C32H33N7O3 and a molecular weight of 563.66 g/mol. Its IUPAC name is 5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide
PubChem CID146637733
Molecular FormulaC32H33N7O3
Molecular Weight563.66 g/mol
Exact Mass563.26
IUPAC Name5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide
SMILESCCCNCC(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(C(N)=O)nc1)c1cnccc12
InChIInChI=1S/C32H33N7O3/c1-2-12-34-19-28(40)38-14-10-32(11-15-38)24-9-13-35-18-27(24)39(31(32)42)20-26-29(22-7-8-25(30(33)41)36-17-22)23-6-4-3-5-21(23)16-37-26/h3-9,13,16-18,34H,2,10-12,14-15,19-20H2,1H3,(H2,33,41)
InChIKeyVTCLFCIOAWFMHB-UHFFFAOYSA-N
XLogP3.20
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

Phen-DC 3
CID 44449504
2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide
CID 11430774
Indole-based 6-membered lactam, 2
CID 15604675
indole-based 6-membered lactam, (R)-4a
CID 15604844
Indole-based 6-membered lactam, 4d
CID 44143549
2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one
CID 73673026
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280199
(S)-5-methyl-2-(quinuclidin-3-yl)-2,3-dihydropyrrolo[4,3,2-de]isoquinolin-1(5H)-one
CID 53316626
2-(4-methylpiperazine-1-carbonyl)-8H-benzo[c]indolo[3,2,1-ij][1,5]naphthyridin-8-one
CID 8016355
Tacrine-indole hybrid derivative 2
CID 118717425
indole-based 6-membered lactam, (S)-4a
CID 15604763
N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide
CID 3205996

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide (CID 146637733) is 5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide is CCCNCC(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(C(N)=O)nc1)c1cnccc12.
What is the InChIKey of 5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide?
The InChIKey is VTCLFCIOAWFMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O3/c1-2-12-34-19-28(40)38-14-10-32(11-15-38)24-9-13-35-18-27(24)39(31(32)42)20-26-29(22-7-8-25(30(33)41)36-17-22)23-6-4-3-5-21(23)16-37-26/h3-9,13,16-18,34H,2,10-12,14-15,19-20H2,1H3,(H2,33,41).
What are the key properties of 5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide?
5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2'-oxo-1-[2-(propylamino)acetyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146637733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).