(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

C18H30N4O — CID 100900048

IUPAC(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
SMILESCC(C)n1ccc(CCNC(=O)N2[C@H](C)C[C@@H]3CCCC[C@H]32)n1
InChIInChI=1S/C18H30N4O/c1-13(2)21-11-9-16(20-21)8-10-19-18(23)22-14(3)12-15-6-4-5-7-17(15)22/h9,11,13-15,17H,4-8,10,12H2,1-3H3,(H,19,23)/t14-,15+,17-/m1/s1
InChIKeyAMTLTMJKTNMVGK-HLLBOEOZSA-N
MW318.46 g/mol
LogP3.37
Rot. Bonds4

About (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

(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 (PubChem CID 100900048) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100900048
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name(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
SMILESCC(C)n1ccc(CCNC(=O)N2[C@H](C)C[C@@H]3CCCC[C@H]32)n1
InChIInChI=1S/C18H30N4O/c1-13(2)21-11-9-16(20-21)8-10-19-18(23)22-14(3)12-15-6-4-5-7-17(15)22/h9,11,13-15,17H,4-8,10,12H2,1-3H3,(H,19,23)/t14-,15+,17-/m1/s1
InChIKeyAMTLTMJKTNMVGK-HLLBOEOZSA-N
XLogP3.37
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)n1ccc(CCNC(=O)N2[C@H](C)C[C@@H]3CCCC[C@H]32)n1.
What is the InChIKey of (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?
The InChIKey is AMTLTMJKTNMVGK-HLLBOEOZSA-N. The full InChI is InChI=1S/C18H30N4O/c1-13(2)21-11-9-16(20-21)8-10-19-18(23)22-14(3)12-15-6-4-5-7-17(15)22/h9,11,13-15,17H,4-8,10,12H2,1-3H3,(H,19,23)/t14-,15+,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 318.46 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100900048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).