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

C32H40N6O3 — CID 138404061

IUPAC1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]indazole-4-carboxamide
SMILESCC1CC(C)C(CNC(=O)c2cc(-c3ccc(CN4CCNC(=O)C4)cc3)cc3c2cnn3C2CCCC2)C(=O)N1
InChIInChI=1S/C32H40N6O3/c1-20-13-21(2)36-32(41)27(20)16-34-31(40)26-14-24(15-29-28(26)17-35-38(29)25-5-3-4-6-25)23-9-7-22(8-10-23)18-37-12-11-33-30(39)19-37/h7-10,14-15,17,20-21,25,27H,3-6,11-13,16,18-19H2,1-2H3,(H,33,39)(H,34,40)(H,36,41)
InChIKeyGSWOCIPPEHZITK-UHFFFAOYSA-N
MW556.71 g/mol
LogP3.64
Rot. Bonds7

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

1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]indazole-4-carboxamide (PubChem CID 138404061) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is 1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]indazole-4-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]indazole-4-carboxamide
PubChem CID138404061
Molecular FormulaC32H40N6O3
Molecular Weight556.71 g/mol
Exact Mass556.32
IUPAC Name1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]indazole-4-carboxamide
SMILESCC1CC(C)C(CNC(=O)c2cc(-c3ccc(CN4CCNC(=O)C4)cc3)cc3c2cnn3C2CCCC2)C(=O)N1
InChIInChI=1S/C32H40N6O3/c1-20-13-21(2)36-32(41)27(20)16-34-31(40)26-14-24(15-29-28(26)17-35-38(29)25-5-3-4-6-25)23-9-7-22(8-10-23)18-37-12-11-33-30(39)19-37/h7-10,14-15,17,20-21,25,27H,3-6,11-13,16,18-19H2,1-2H3,(H,33,39)(H,34,40)(H,36,41)
InChIKeyGSWOCIPPEHZITK-UHFFFAOYSA-N
XLogP3.64
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]indazole-4-carboxamide?
The IUPAC name of 1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]indazole-4-carboxamide (CID 138404061) is 1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]indazole-4-carboxamide.
What is the SMILES notation for 1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]indazole-4-carboxamide?
The canonical SMILES for 1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]indazole-4-carboxamide is CC1CC(C)C(CNC(=O)c2cc(-c3ccc(CN4CCNC(=O)C4)cc3)cc3c2cnn3C2CCCC2)C(=O)N1.
What is the InChIKey of 1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]indazole-4-carboxamide?
The InChIKey is GSWOCIPPEHZITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-20-13-21(2)36-32(41)27(20)16-34-31(40)26-14-24(15-29-28(26)17-35-38(29)25-5-3-4-6-25)23-9-7-22(8-10-23)18-37-12-11-33-30(39)19-37/h7-10,14-15,17,20-21,25,27H,3-6,11-13,16,18-19H2,1-2H3,(H,33,39)(H,34,40)(H,36,41).
What are the key properties of 1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]indazole-4-carboxamide?
1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]indazole-4-carboxamide has a molecular weight of 556.71 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]indazole-4-carboxamide is sourced from PubChem (CID 138404061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).