N-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C28H36N6O — CID 91970913

IUPACN-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCn1cc2cc(C3NNC4CCC(C(=O)N[C@H]5CCN[C@H](Cc6ccccc6)C5)CC43)ccc2n1
InChIInChI=1S/C28H36N6O/c1-34-17-21-14-19(7-9-25(21)33-34)27-24-15-20(8-10-26(24)31-32-27)28(35)30-22-11-12-29-23(16-22)13-18-5-3-2-4-6-18/h2-7,9,14,17,20,22-24,26-27,29,31-32H,8,10-13,15-16H2,1H3,(H,30,35)/t20?,22-,23+,24?,26?,27?/m0/s1
InChIKeyLBDOVVQMCWQHSF-WWVLCYTESA-N
MW472.64 g/mol
LogP2.99
Rot. Bonds5

About N-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970913) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is N-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970913
Molecular FormulaC28H36N6O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC NameN-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCn1cc2cc(C3NNC4CCC(C(=O)N[C@H]5CCN[C@H](Cc6ccccc6)C5)CC43)ccc2n1
InChIInChI=1S/C28H36N6O/c1-34-17-21-14-19(7-9-25(21)33-34)27-24-15-20(8-10-26(24)31-32-27)28(35)30-22-11-12-29-23(16-22)13-18-5-3-2-4-6-18/h2-7,9,14,17,20,22-24,26-27,29,31-32H,8,10-13,15-16H2,1H3,(H,30,35)/t20?,22-,23+,24?,26?,27?/m0/s1
InChIKeyLBDOVVQMCWQHSF-WWVLCYTESA-N
XLogP2.99
TPSA83.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide with MolForge

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Related Compounds

3-[5-(Piperidin-1-Ylmethyl)-1h-Indol-2-Yl]-6-(1h-Pyrazol-4-Yl)quinolin-2(1h)-One
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1,4-Dihydro-1'-(1H-indazol-5-ylcarbonyl)-1-(1-methylethyl)spiro(5H-indazole-5,4'-piperidin)-7(6H)-one
CID 52934178
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[1-(4-pyridazin-4-ylbutylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one
CID 44451355
2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 70681270
3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1H-quinolin-2-one
CID 11249157
N-[1-[4-(3-amino-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 11669959
4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 11698163
N-(1-benzylpiperidin-4-yl)-1H-indazole-5-carboxamide
CID 22933917
3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)-6-(1H-pyrazol-3-yl)quinolin-2(1H)-one
CID 44419945
6-(1-methyl-1H-pyrazol-4-yl)-3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)quinolin-2(1H)-one
CID 44419952
3-(5-((4-acetylpiperazin-1-yl)methyl)-1H-indol-2-yl)-6-(1H-pyrazol-4-yl)quinolin-2(1H)-one
CID 44419986
2-(4-(pyrrolidin-2-yl)phenyl)-2H-indazole-7-carboxamide
CID 44549378

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970913) is N-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cn1cc2cc(C3NNC4CCC(C(=O)N[C@H]5CCN[C@H](Cc6ccccc6)C5)CC43)ccc2n1.
What is the InChIKey of N-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is LBDOVVQMCWQHSF-WWVLCYTESA-N. The full InChI is InChI=1S/C28H36N6O/c1-34-17-21-14-19(7-9-25(21)33-34)27-24-15-20(8-10-26(24)31-32-27)28(35)30-22-11-12-29-23(16-22)13-18-5-3-2-4-6-18/h2-7,9,14,17,20,22-24,26-27,29,31-32H,8,10-13,15-16H2,1H3,(H,30,35)/t20?,22-,23+,24?,26?,27?/m0/s1.
What are the key properties of N-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 472.64 g/mol, XLogP of 2.99, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).