1-cyclopentyl-6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide

C32H43N5O3 — CID 138404059

IUPAC1-cyclopentyl-6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide
SMILESCC1CC(C)C(CNC(=O)c2cc(-c3cccc(COCCN(C)C)c3)cc3c2cnn3C2CCCC2)C(=O)N1
InChIInChI=1S/C32H43N5O3/c1-21-14-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-10-5-6-11-26)24-9-7-8-23(15-24)20-40-13-12-36(3)4/h7-9,15-17,19,21-22,26,28H,5-6,10-14,18,20H2,1-4H3,(H,33,38)(H,35,39)
InChIKeyWYIJDTSLUAVGQJ-UHFFFAOYSA-N
MW545.73 g/mol
LogP4.79
Rot. Bonds10

About 1-cyclopentyl-6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide

1-cyclopentyl-6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide (PubChem CID 138404059) has the molecular formula C32H43N5O3 and a molecular weight of 545.73 g/mol. Its IUPAC name is 1-cyclopentyl-6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide
PubChem CID138404059
Molecular FormulaC32H43N5O3
Molecular Weight545.73 g/mol
Exact Mass545.34
IUPAC Name1-cyclopentyl-6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide
SMILESCC1CC(C)C(CNC(=O)c2cc(-c3cccc(COCCN(C)C)c3)cc3c2cnn3C2CCCC2)C(=O)N1
InChIInChI=1S/C32H43N5O3/c1-21-14-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-10-5-6-11-26)24-9-7-8-23(15-24)20-40-13-12-36(3)4/h7-9,15-17,19,21-22,26,28H,5-6,10-14,18,20H2,1-4H3,(H,33,38)(H,35,39)
InChIKeyWYIJDTSLUAVGQJ-UHFFFAOYSA-N
XLogP4.79
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 54.79
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-6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide?
The IUPAC name of 1-cyclopentyl-6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide (CID 138404059) is 1-cyclopentyl-6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide.
What is the SMILES notation for 1-cyclopentyl-6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide?
The canonical SMILES for 1-cyclopentyl-6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide is CC1CC(C)C(CNC(=O)c2cc(-c3cccc(COCCN(C)C)c3)cc3c2cnn3C2CCCC2)C(=O)N1.
What is the InChIKey of 1-cyclopentyl-6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide?
The InChIKey is WYIJDTSLUAVGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O3/c1-21-14-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-10-5-6-11-26)24-9-7-8-23(15-24)20-40-13-12-36(3)4/h7-9,15-17,19,21-22,26,28H,5-6,10-14,18,20H2,1-4H3,(H,33,38)(H,35,39).
What are the key properties of 1-cyclopentyl-6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide?
1-cyclopentyl-6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide has a molecular weight of 545.73 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide is sourced from PubChem (CID 138404059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).