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

C31H42N6O2 — CID 77138637

IUPAC1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-(1-piperidin-4-ylpiperidin-4-yl)indazole-4-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(C2CCN(C3CCNCC3)CC2)cc2c1cnn2C1CCCC1
InChIInChI=1S/C31H42N6O2/c1-20-15-21(2)35-31(39)27(20)18-33-30(38)26-16-23(17-29-28(26)19-34-37(29)25-5-3-4-6-25)22-9-13-36(14-10-22)24-7-11-32-12-8-24/h15-17,19,22,24-25,27,32H,3-14,18H2,1-2H3,(H,33,38)
InChIKeySRBIZTKKXMBRCT-UHFFFAOYSA-N
MW530.72 g/mol
LogP4.38
Rot. Bonds6

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

1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-(1-piperidin-4-ylpiperidin-4-yl)indazole-4-carboxamide (PubChem CID 77138637) has the molecular formula C31H42N6O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-(1-piperidin-4-ylpiperidin-4-yl)indazole-4-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-(1-piperidin-4-ylpiperidin-4-yl)indazole-4-carboxamide
PubChem CID77138637
Molecular FormulaC31H42N6O2
Molecular Weight530.72 g/mol
Exact Mass530.34
IUPAC Name1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-(1-piperidin-4-ylpiperidin-4-yl)indazole-4-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(C2CCN(C3CCNCC3)CC2)cc2c1cnn2C1CCCC1
InChIInChI=1S/C31H42N6O2/c1-20-15-21(2)35-31(39)27(20)18-33-30(38)26-16-23(17-29-28(26)19-34-37(29)25-5-3-4-6-25)22-9-13-36(14-10-22)24-7-11-32-12-8-24/h15-17,19,22,24-25,27,32H,3-14,18H2,1-2H3,(H,33,38)
InChIKeySRBIZTKKXMBRCT-UHFFFAOYSA-N
XLogP4.38
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.72
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(1-piperidin-4-ylpiperidin-4-yl)indazole-4-carboxamide?
The IUPAC name of 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-(1-piperidin-4-ylpiperidin-4-yl)indazole-4-carboxamide (CID 77138637) is 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-(1-piperidin-4-ylpiperidin-4-yl)indazole-4-carboxamide.
What is the SMILES notation for 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-(1-piperidin-4-ylpiperidin-4-yl)indazole-4-carboxamide?
The canonical SMILES for 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-(1-piperidin-4-ylpiperidin-4-yl)indazole-4-carboxamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc(C2CCN(C3CCNCC3)CC2)cc2c1cnn2C1CCCC1.
What is the InChIKey of 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-(1-piperidin-4-ylpiperidin-4-yl)indazole-4-carboxamide?
The InChIKey is SRBIZTKKXMBRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O2/c1-20-15-21(2)35-31(39)27(20)18-33-30(38)26-16-23(17-29-28(26)19-34-37(29)25-5-3-4-6-25)22-9-13-36(14-10-22)24-7-11-32-12-8-24/h15-17,19,22,24-25,27,32H,3-14,18H2,1-2H3,(H,33,38).
What are the key properties of 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-(1-piperidin-4-ylpiperidin-4-yl)indazole-4-carboxamide?
1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-(1-piperidin-4-ylpiperidin-4-yl)indazole-4-carboxamide has a molecular weight of 530.72 g/mol, XLogP of 4.38, 6 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-(1-piperidin-4-ylpiperidin-4-yl)indazole-4-carboxamide is sourced from PubChem (CID 77138637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).