N-[(1S,3S)-3-[(3-cyanoindol-1-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C30H36N6O2 — CID 129010710

IUPACN-[(1S,3S)-3-[(3-cyanoindol-1-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)N[C@H]4CCC[C@@](O)(Cn5cc(C#N)c6ccccc65)C4)CC32)ccn1
InChIInChI=1S/C30H36N6O2/c1-19-13-20(10-12-32-19)28-25-14-21(8-9-26(25)34-35-28)29(37)33-23-5-4-11-30(38,15-23)18-36-17-22(16-31)24-6-2-3-7-27(24)36/h2-3,6-7,10,12-13,17,21,23,25-26,28,34-35,38H,4-5,8-9,11,14-15,18H2,1H3,(H,33,37)/t21?,23-,25?,26?,28?,30-/m0/s1
InChIKeyCUCNMRJDTBMVGK-NAFOFUHZSA-N
MW512.66 g/mol
LogP3.64
Rot. Bonds5

About N-[(1S,3S)-3-[(3-cyanoindol-1-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[(1S,3S)-3-[(3-cyanoindol-1-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 129010710) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-[(1S,3S)-3-[(3-cyanoindol-1-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-[(3-cyanoindol-1-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID129010710
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC NameN-[(1S,3S)-3-[(3-cyanoindol-1-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)N[C@H]4CCC[C@@](O)(Cn5cc(C#N)c6ccccc65)C4)CC32)ccn1
InChIInChI=1S/C30H36N6O2/c1-19-13-20(10-12-32-19)28-25-14-21(8-9-26(25)34-35-28)29(37)33-23-5-4-11-30(38,15-23)18-36-17-22(16-31)24-6-2-3-7-27(24)36/h2-3,6-7,10,12-13,17,21,23,25-26,28,34-35,38H,4-5,8-9,11,14-15,18H2,1H3,(H,33,37)/t21?,23-,25?,26?,28?,30-/m0/s1
InChIKeyCUCNMRJDTBMVGK-NAFOFUHZSA-N
XLogP3.64
TPSA115.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-[(3-cyanoindol-1-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(1S,3S)-3-[(3-cyanoindol-1-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 129010710) is N-[(1S,3S)-3-[(3-cyanoindol-1-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(1S,3S)-3-[(3-cyanoindol-1-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(1S,3S)-3-[(3-cyanoindol-1-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cc1cc(C2NNC3CCC(C(=O)N[C@H]4CCC[C@@](O)(Cn5cc(C#N)c6ccccc65)C4)CC32)ccn1.
What is the InChIKey of N-[(1S,3S)-3-[(3-cyanoindol-1-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is CUCNMRJDTBMVGK-NAFOFUHZSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-19-13-20(10-12-32-19)28-25-14-21(8-9-26(25)34-35-28)29(37)33-23-5-4-11-30(38,15-23)18-36-17-22(16-31)24-6-2-3-7-27(24)36/h2-3,6-7,10,12-13,17,21,23,25-26,28,34-35,38H,4-5,8-9,11,14-15,18H2,1H3,(H,33,37)/t21?,23-,25?,26?,28?,30-/m0/s1.
What are the key properties of N-[(1S,3S)-3-[(3-cyanoindol-1-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(1S,3S)-3-[(3-cyanoindol-1-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 3.64, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-[(3-cyanoindol-1-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 129010710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).