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

C32H39N5O3 — CID 77465666

IUPAC1-cyclopentyl-6-[3-[3-(dimethylamino)propoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2cccc(OCCCN(C)C)c2)cc2c1cnn2C1CCCC1
InChIInChI=1S/C32H39N5O3/c1-21-15-22(2)35-32(39)28(21)19-33-31(38)27-17-24(18-30-29(27)20-34-37(30)25-10-5-6-11-25)23-9-7-12-26(16-23)40-14-8-13-36(3)4/h7,9,12,15-18,20,25,28H,5-6,8,10-11,13-14,19H2,1-4H3,(H,33,38)
InChIKeyXDBVXRPQSUHPES-UHFFFAOYSA-N
MW541.70 g/mol
LogP5.44
Rot. Bonds10

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

1-cyclopentyl-6-[3-[3-(dimethylamino)propoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide (PubChem CID 77465666) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is 1-cyclopentyl-6-[3-[3-(dimethylamino)propoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-6-[3-[3-(dimethylamino)propoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide
PubChem CID77465666
Molecular FormulaC32H39N5O3
Molecular Weight541.70 g/mol
Exact Mass541.31
IUPAC Name1-cyclopentyl-6-[3-[3-(dimethylamino)propoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2cccc(OCCCN(C)C)c2)cc2c1cnn2C1CCCC1
InChIInChI=1S/C32H39N5O3/c1-21-15-22(2)35-32(39)28(21)19-33-31(38)27-17-24(18-30-29(27)20-34-37(30)25-10-5-6-11-25)23-9-7-12-26(16-23)40-14-8-13-36(3)4/h7,9,12,15-18,20,25,28H,5-6,8,10-11,13-14,19H2,1-4H3,(H,33,38)
InChIKeyXDBVXRPQSUHPES-UHFFFAOYSA-N
XLogP5.44
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 55.44
H-Bond Donors ≤ 51
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-6-[3-[3-(dimethylamino)propoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide?
The IUPAC name of 1-cyclopentyl-6-[3-[3-(dimethylamino)propoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide (CID 77465666) is 1-cyclopentyl-6-[3-[3-(dimethylamino)propoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide.
What is the SMILES notation for 1-cyclopentyl-6-[3-[3-(dimethylamino)propoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide?
The canonical SMILES for 1-cyclopentyl-6-[3-[3-(dimethylamino)propoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2cccc(OCCCN(C)C)c2)cc2c1cnn2C1CCCC1.
What is the InChIKey of 1-cyclopentyl-6-[3-[3-(dimethylamino)propoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide?
The InChIKey is XDBVXRPQSUHPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-21-15-22(2)35-32(39)28(21)19-33-31(38)27-17-24(18-30-29(27)20-34-37(30)25-10-5-6-11-25)23-9-7-12-26(16-23)40-14-8-13-36(3)4/h7,9,12,15-18,20,25,28H,5-6,8,10-11,13-14,19H2,1-4H3,(H,33,38).
What are the key properties of 1-cyclopentyl-6-[3-[3-(dimethylamino)propoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide?
1-cyclopentyl-6-[3-[3-(dimethylamino)propoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-6-[3-[3-(dimethylamino)propoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide is sourced from PubChem (CID 77465666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).