N-[(1R,3S)-3-hydroxy-3-[(2-oxoquinolin-1-yl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C30H37N5O3 — CID 129010708

IUPACN-[(1R,3S)-3-hydroxy-3-[(2-oxoquinolin-1-yl)methyl]cyclohexyl]-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)(Cn5c(=O)ccc6ccccc65)C4)CC32)ccn1
InChIInChI=1S/C30H37N5O3/c1-19-15-21(12-14-31-19)28-24-16-22(8-10-25(24)33-34-28)29(37)32-23-6-4-13-30(38,17-23)18-35-26-7-3-2-5-20(26)9-11-27(35)36/h2-3,5,7,9,11-12,14-15,22-25,28,33-34,38H,4,6,8,10,13,16-18H2,1H3,(H,32,37)/t22?,23-,24?,25?,28?,30+/m1/s1
InChIKeyWSYIPJKOZCWUPN-KFQCAORGSA-N
MW515.66 g/mol
LogP3.13
Rot. Bonds5

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

N-[(1R,3S)-3-hydroxy-3-[(2-oxoquinolin-1-yl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 129010708) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-[(1R,3S)-3-hydroxy-3-[(2-oxoquinolin-1-yl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-hydroxy-3-[(2-oxoquinolin-1-yl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID129010708
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC NameN-[(1R,3S)-3-hydroxy-3-[(2-oxoquinolin-1-yl)methyl]cyclohexyl]-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)(Cn5c(=O)ccc6ccccc65)C4)CC32)ccn1
InChIInChI=1S/C30H37N5O3/c1-19-15-21(12-14-31-19)28-24-16-22(8-10-25(24)33-34-28)29(37)32-23-6-4-13-30(38,17-23)18-35-26-7-3-2-5-20(26)9-11-27(35)36/h2-3,5,7,9,11-12,14-15,22-25,28,33-34,38H,4,6,8,10,13,16-18H2,1H3,(H,32,37)/t22?,23-,24?,25?,28?,30+/m1/s1
InChIKeyWSYIPJKOZCWUPN-KFQCAORGSA-N
XLogP3.13
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-hydroxy-3-[(2-oxoquinolin-1-yl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(1R,3S)-3-hydroxy-3-[(2-oxoquinolin-1-yl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 129010708) is N-[(1R,3S)-3-hydroxy-3-[(2-oxoquinolin-1-yl)methyl]cyclohexyl]-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-[(1R,3S)-3-hydroxy-3-[(2-oxoquinolin-1-yl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-hydroxy-3-[(2-oxoquinolin-1-yl)methyl]cyclohexyl]-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)(Cn5c(=O)ccc6ccccc65)C4)CC32)ccn1.
What is the InChIKey of N-[(1R,3S)-3-hydroxy-3-[(2-oxoquinolin-1-yl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is WSYIPJKOZCWUPN-KFQCAORGSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-19-15-21(12-14-31-19)28-24-16-22(8-10-25(24)33-34-28)29(37)32-23-6-4-13-30(38,17-23)18-35-26-7-3-2-5-20(26)9-11-27(35)36/h2-3,5,7,9,11-12,14-15,22-25,28,33-34,38H,4,6,8,10,13,16-18H2,1H3,(H,32,37)/t22?,23-,24?,25?,28?,30+/m1/s1.
What are the key properties of N-[(1R,3S)-3-hydroxy-3-[(2-oxoquinolin-1-yl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(1R,3S)-3-hydroxy-3-[(2-oxoquinolin-1-yl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 3.13, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-hydroxy-3-[(2-oxoquinolin-1-yl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 129010708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).