1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[3-(methylamino)propoxy]phenyl]indazole-4-carboxamide

C31H37N5O3 — CID 77464573

IUPAC1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[3-(methylamino)propoxy]phenyl]indazole-4-carboxamide
SMILESCNCCCOc1cccc(-c2cc(C(=O)NCC3C(=O)N=C(C)C=C3C)c3cnn(C4CCCC4)c3c2)c1
InChIInChI=1S/C31H37N5O3/c1-20-14-21(2)35-31(38)27(20)18-33-30(37)26-16-23(22-8-6-11-25(15-22)39-13-7-12-32-3)17-29-28(26)19-34-36(29)24-9-4-5-10-24/h6,8,11,14-17,19,24,27,32H,4-5,7,9-10,12-13,18H2,1-3H3,(H,33,37)
InChIKeyUSIZRFGALJPDTI-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.10
Rot. Bonds10

About 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[3-(methylamino)propoxy]phenyl]indazole-4-carboxamide

1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[3-(methylamino)propoxy]phenyl]indazole-4-carboxamide (PubChem CID 77464573) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[3-(methylamino)propoxy]phenyl]indazole-4-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[3-(methylamino)propoxy]phenyl]indazole-4-carboxamide
PubChem CID77464573
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Name1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[3-(methylamino)propoxy]phenyl]indazole-4-carboxamide
SMILESCNCCCOc1cccc(-c2cc(C(=O)NCC3C(=O)N=C(C)C=C3C)c3cnn(C4CCCC4)c3c2)c1
InChIInChI=1S/C31H37N5O3/c1-20-14-21(2)35-31(38)27(20)18-33-30(37)26-16-23(22-8-6-11-25(15-22)39-13-7-12-32-3)17-29-28(26)19-34-36(29)24-9-4-5-10-24/h6,8,11,14-17,19,24,27,32H,4-5,7,9-10,12-13,18H2,1-3H3,(H,33,37)
InChIKeyUSIZRFGALJPDTI-UHFFFAOYSA-N
XLogP5.10
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[3-(methylamino)propoxy]phenyl]indazole-4-carboxamide?
The IUPAC name of 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[3-(methylamino)propoxy]phenyl]indazole-4-carboxamide (CID 77464573) is 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[3-(methylamino)propoxy]phenyl]indazole-4-carboxamide.
What is the SMILES notation for 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[3-(methylamino)propoxy]phenyl]indazole-4-carboxamide?
The canonical SMILES for 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[3-(methylamino)propoxy]phenyl]indazole-4-carboxamide is CNCCCOc1cccc(-c2cc(C(=O)NCC3C(=O)N=C(C)C=C3C)c3cnn(C4CCCC4)c3c2)c1.
What is the InChIKey of 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[3-(methylamino)propoxy]phenyl]indazole-4-carboxamide?
The InChIKey is USIZRFGALJPDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-20-14-21(2)35-31(38)27(20)18-33-30(37)26-16-23(22-8-6-11-25(15-22)39-13-7-12-32-3)17-29-28(26)19-34-36(29)24-9-4-5-10-24/h6,8,11,14-17,19,24,27,32H,4-5,7,9-10,12-13,18H2,1-3H3,(H,33,37).
What are the key properties of 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[3-(methylamino)propoxy]phenyl]indazole-4-carboxamide?
1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[3-(methylamino)propoxy]phenyl]indazole-4-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[3-(methylamino)propoxy]phenyl]indazole-4-carboxamide is sourced from PubChem (CID 77464573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).