3-cyclohexyl-N-[1-methyl-4-[[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]carbamoyl]piperidin-4-yl]-2-pyridin-2-ylindazole-6-carboxamide

C36H41N7O3 — CID 123701496

IUPAC3-cyclohexyl-N-[1-methyl-4-[[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]carbamoyl]piperidin-4-yl]-2-pyridin-2-ylindazole-6-carboxamide
SMILESCNC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccccn5)nc4c3)CCN(C)CC2)cc1
InChIInChI=1S/C36H41N7O3/c1-37-32(44)18-13-25-11-15-28(16-12-25)39-35(46)36(19-22-42(2)23-20-36)40-34(45)27-14-17-29-30(24-27)41-43(31-10-6-7-21-38-31)33(29)26-8-4-3-5-9-26/h6-7,10-18,21,24,26H,3-5,8-9,19-20,22-23H2,1-2H3,(H,37,44)(H,39,46)(H,40,45)
InChIKeyLYFSOZQWBGDCNZ-UHFFFAOYSA-N
MW619.77 g/mol
LogP5.06
Rot. Bonds8

About 3-cyclohexyl-N-[1-methyl-4-[[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]carbamoyl]piperidin-4-yl]-2-pyridin-2-ylindazole-6-carboxamide

3-cyclohexyl-N-[1-methyl-4-[[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]carbamoyl]piperidin-4-yl]-2-pyridin-2-ylindazole-6-carboxamide (PubChem CID 123701496) has the molecular formula C36H41N7O3 and a molecular weight of 619.77 g/mol. Its IUPAC name is 3-cyclohexyl-N-[1-methyl-4-[[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]carbamoyl]piperidin-4-yl]-2-pyridin-2-ylindazole-6-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[1-methyl-4-[[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]carbamoyl]piperidin-4-yl]-2-pyridin-2-ylindazole-6-carboxamide
PubChem CID123701496
Molecular FormulaC36H41N7O3
Molecular Weight619.77 g/mol
Exact Mass619.33
IUPAC Name3-cyclohexyl-N-[1-methyl-4-[[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]carbamoyl]piperidin-4-yl]-2-pyridin-2-ylindazole-6-carboxamide
SMILESCNC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccccn5)nc4c3)CCN(C)CC2)cc1
InChIInChI=1S/C36H41N7O3/c1-37-32(44)18-13-25-11-15-28(16-12-25)39-35(46)36(19-22-42(2)23-20-36)40-34(45)27-14-17-29-30(24-27)41-43(31-10-6-7-21-38-31)33(29)26-8-4-3-5-9-26/h6-7,10-18,21,24,26H,3-5,8-9,19-20,22-23H2,1-2H3,(H,37,44)(H,39,46)(H,40,45)
InChIKeyLYFSOZQWBGDCNZ-UHFFFAOYSA-N
XLogP5.06
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[1-methyl-4-[[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]carbamoyl]piperidin-4-yl]-2-pyridin-2-ylindazole-6-carboxamide?
The IUPAC name of 3-cyclohexyl-N-[1-methyl-4-[[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]carbamoyl]piperidin-4-yl]-2-pyridin-2-ylindazole-6-carboxamide (CID 123701496) is 3-cyclohexyl-N-[1-methyl-4-[[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]carbamoyl]piperidin-4-yl]-2-pyridin-2-ylindazole-6-carboxamide.
What is the SMILES notation for 3-cyclohexyl-N-[1-methyl-4-[[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]carbamoyl]piperidin-4-yl]-2-pyridin-2-ylindazole-6-carboxamide?
The canonical SMILES for 3-cyclohexyl-N-[1-methyl-4-[[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]carbamoyl]piperidin-4-yl]-2-pyridin-2-ylindazole-6-carboxamide is CNC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccccn5)nc4c3)CCN(C)CC2)cc1.
What is the InChIKey of 3-cyclohexyl-N-[1-methyl-4-[[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]carbamoyl]piperidin-4-yl]-2-pyridin-2-ylindazole-6-carboxamide?
The InChIKey is LYFSOZQWBGDCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O3/c1-37-32(44)18-13-25-11-15-28(16-12-25)39-35(46)36(19-22-42(2)23-20-36)40-34(45)27-14-17-29-30(24-27)41-43(31-10-6-7-21-38-31)33(29)26-8-4-3-5-9-26/h6-7,10-18,21,24,26H,3-5,8-9,19-20,22-23H2,1-2H3,(H,37,44)(H,39,46)(H,40,45).
What are the key properties of 3-cyclohexyl-N-[1-methyl-4-[[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]carbamoyl]piperidin-4-yl]-2-pyridin-2-ylindazole-6-carboxamide?
3-cyclohexyl-N-[1-methyl-4-[[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]carbamoyl]piperidin-4-yl]-2-pyridin-2-ylindazole-6-carboxamide has a molecular weight of 619.77 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[1-methyl-4-[[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]carbamoyl]piperidin-4-yl]-2-pyridin-2-ylindazole-6-carboxamide is sourced from PubChem (CID 123701496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).