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

C33H41N5O3 — CID 77464447

IUPAC1-cyclopentyl-6-[4-[3-(dimethylamino)propoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccc(COCCCN(C)C)cc2)cc2c1cnn2C1CCCC1
InChIInChI=1S/C33H41N5O3/c1-22-16-23(2)36-33(40)29(22)19-34-32(39)28-17-26(18-31-30(28)20-35-38(31)27-8-5-6-9-27)25-12-10-24(11-13-25)21-41-15-7-14-37(3)4/h10-13,16-18,20,27,29H,5-9,14-15,19,21H2,1-4H3,(H,34,39)
InChIKeyQGKVMQGUAQIRRJ-UHFFFAOYSA-N
MW555.72 g/mol
LogP5.58
Rot. Bonds11

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

1-cyclopentyl-6-[4-[3-(dimethylamino)propoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide (PubChem CID 77464447) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is 1-cyclopentyl-6-[4-[3-(dimethylamino)propoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-6-[4-[3-(dimethylamino)propoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide
PubChem CID77464447
Molecular FormulaC33H41N5O3
Molecular Weight555.72 g/mol
Exact Mass555.32
IUPAC Name1-cyclopentyl-6-[4-[3-(dimethylamino)propoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccc(COCCCN(C)C)cc2)cc2c1cnn2C1CCCC1
InChIInChI=1S/C33H41N5O3/c1-22-16-23(2)36-33(40)29(22)19-34-32(39)28-17-26(18-31-30(28)20-35-38(31)27-8-5-6-9-27)25-12-10-24(11-13-25)21-41-15-7-14-37(3)4/h10-13,16-18,20,27,29H,5-9,14-15,19,21H2,1-4H3,(H,34,39)
InChIKeyQGKVMQGUAQIRRJ-UHFFFAOYSA-N
XLogP5.58
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 55.58
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-[4-[3-(dimethylamino)propoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide?
The IUPAC name of 1-cyclopentyl-6-[4-[3-(dimethylamino)propoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide (CID 77464447) is 1-cyclopentyl-6-[4-[3-(dimethylamino)propoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide.
What is the SMILES notation for 1-cyclopentyl-6-[4-[3-(dimethylamino)propoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide?
The canonical SMILES for 1-cyclopentyl-6-[4-[3-(dimethylamino)propoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccc(COCCCN(C)C)cc2)cc2c1cnn2C1CCCC1.
What is the InChIKey of 1-cyclopentyl-6-[4-[3-(dimethylamino)propoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide?
The InChIKey is QGKVMQGUAQIRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-22-16-23(2)36-33(40)29(22)19-34-32(39)28-17-26(18-31-30(28)20-35-38(31)27-8-5-6-9-27)25-12-10-24(11-13-25)21-41-15-7-14-37(3)4/h10-13,16-18,20,27,29H,5-9,14-15,19,21H2,1-4H3,(H,34,39).
What are the key properties of 1-cyclopentyl-6-[4-[3-(dimethylamino)propoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide?
1-cyclopentyl-6-[4-[3-(dimethylamino)propoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide has a molecular weight of 555.72 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-6-[4-[3-(dimethylamino)propoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide is sourced from PubChem (CID 77464447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).