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

C30H39N5O3 — CID 138404060

IUPAC6-[3-(2-aminoethoxymethyl)phenyl]-1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide
SMILESCC1CC(C)C(CNC(=O)c2cc(-c3cccc(COCCN)c3)cc3c2cnn3C2CCCC2)C(=O)N1
InChIInChI=1S/C30H39N5O3/c1-19-12-20(2)34-30(37)26(19)16-32-29(36)25-14-23(22-7-5-6-21(13-22)18-38-11-10-31)15-28-27(25)17-33-35(28)24-8-3-4-9-24/h5-7,13-15,17,19-20,24,26H,3-4,8-12,16,18,31H2,1-2H3,(H,32,36)(H,34,37)
InChIKeyNCFVHSDNZJYUTP-UHFFFAOYSA-N
MW517.67 g/mol
LogP4.18
Rot. Bonds9

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

6-[3-(2-aminoethoxymethyl)phenyl]-1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide (PubChem CID 138404060) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 6-[3-(2-aminoethoxymethyl)phenyl]-1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide.

Molecular Properties

Compound Name6-[3-(2-aminoethoxymethyl)phenyl]-1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide
PubChem CID138404060
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Name6-[3-(2-aminoethoxymethyl)phenyl]-1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide
SMILESCC1CC(C)C(CNC(=O)c2cc(-c3cccc(COCCN)c3)cc3c2cnn3C2CCCC2)C(=O)N1
InChIInChI=1S/C30H39N5O3/c1-19-12-20(2)34-30(37)26(19)16-32-29(36)25-14-23(22-7-5-6-21(13-22)18-38-11-10-31)15-28-27(25)17-33-35(28)24-8-3-4-9-24/h5-7,13-15,17,19-20,24,26H,3-4,8-12,16,18,31H2,1-2H3,(H,32,36)(H,34,37)
InChIKeyNCFVHSDNZJYUTP-UHFFFAOYSA-N
XLogP4.18
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.18
H-Bond Donors ≤ 53
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 6-[3-(2-aminoethoxymethyl)phenyl]-1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide?
The IUPAC name of 6-[3-(2-aminoethoxymethyl)phenyl]-1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide (CID 138404060) is 6-[3-(2-aminoethoxymethyl)phenyl]-1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide.
What is the SMILES notation for 6-[3-(2-aminoethoxymethyl)phenyl]-1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide?
The canonical SMILES for 6-[3-(2-aminoethoxymethyl)phenyl]-1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide is CC1CC(C)C(CNC(=O)c2cc(-c3cccc(COCCN)c3)cc3c2cnn3C2CCCC2)C(=O)N1.
What is the InChIKey of 6-[3-(2-aminoethoxymethyl)phenyl]-1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide?
The InChIKey is NCFVHSDNZJYUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-19-12-20(2)34-30(37)26(19)16-32-29(36)25-14-23(22-7-5-6-21(13-22)18-38-11-10-31)15-28-27(25)17-33-35(28)24-8-3-4-9-24/h5-7,13-15,17,19-20,24,26H,3-4,8-12,16,18,31H2,1-2H3,(H,32,36)(H,34,37).
What are the key properties of 6-[3-(2-aminoethoxymethyl)phenyl]-1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide?
6-[3-(2-aminoethoxymethyl)phenyl]-1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide has a molecular weight of 517.67 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-aminoethoxymethyl)phenyl]-1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide is sourced from PubChem (CID 138404060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).