(2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide

C17H28N4O — CID 97223688

IUPAC(2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESCc1cnn(CCCNC(=O)N2[C@H](C)C[C@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C17H28N4O/c1-13-11-19-20(12-13)9-5-8-18-17(22)21-14(2)10-15-6-3-4-7-16(15)21/h11-12,14-16H,3-10H2,1-2H3,(H,18,22)/t14-,15-,16+/m1/s1
InChIKeyQOIHBZMSDISMKV-OAGGEKHMSA-N
MW304.44 g/mol
LogP2.94
Rot. Bonds4

About (2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide

(2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (PubChem CID 97223688) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is (2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.

Molecular Properties

Compound Name(2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
PubChem CID97223688
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name(2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESCc1cnn(CCCNC(=O)N2[C@H](C)C[C@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C17H28N4O/c1-13-11-19-20(12-13)9-5-8-18-17(22)21-14(2)10-15-6-3-4-7-16(15)21/h11-12,14-16H,3-10H2,1-2H3,(H,18,22)/t14-,15-,16+/m1/s1
InChIKeyQOIHBZMSDISMKV-OAGGEKHMSA-N
XLogP2.94
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide with MolForge

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Related Compounds

methyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate
CID 71920809
N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 71990284
N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19328226
N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441716
3,3-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboxamide
CID 71868427
(2R,3aS,7aR)-2-methyl-N-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 100900048
2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2-pyrrolidin-1-ylpropanamide
CID 119060470
2-ethyl-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide
CID 19327956
cis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide
CID 95139335
1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea
CID 97008370
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111388182
(3S)-1-N,1-N-dimethyl-3-N-[3-(4-methylpyrazol-1-yl)propyl]piperidine-1,3-dicarboxamide
CID 97193249

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The IUPAC name of (2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (CID 97223688) is (2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.
What is the SMILES notation for (2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The canonical SMILES for (2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is Cc1cnn(CCCNC(=O)N2[C@H](C)C[C@H]3CCCC[C@@H]32)c1.
What is the InChIKey of (2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The InChIKey is QOIHBZMSDISMKV-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H28N4O/c1-13-11-19-20(12-13)9-5-8-18-17(22)21-14(2)10-15-6-3-4-7-16(15)21/h11-12,14-16H,3-10H2,1-2H3,(H,18,22)/t14-,15-,16+/m1/s1.
What are the key properties of (2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
(2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide has a molecular weight of 304.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is sourced from PubChem (CID 97223688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).