N-[(3aR,6R,7aS)-1-(1H-imidazol-2-ylmethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-pyrazol-1-ylacetamide

C18H26N6O2 — CID 122561952

IUPACN-[(3aR,6R,7aS)-1-(1H-imidazol-2-ylmethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-pyrazol-1-ylacetamide
SMILESCO[C@@]12CC[C@@H](NC(=O)Cn3cccn3)C[C@@H]1N(Cc1ncc[nH]1)CC2
InChIInChI=1S/C18H26N6O2/c1-26-18-4-3-14(22-17(25)13-24-9-2-6-21-24)11-15(18)23(10-5-18)12-16-19-7-8-20-16/h2,6-9,14-15H,3-5,10-13H2,1H3,(H,19,20)(H,22,25)/t14-,15+,18-/m1/s1
InChIKeyBRLCQZZJQUIOKQ-RVKKMQEKSA-N
MW358.45 g/mol
LogP0.93
Rot. Bonds6

About N-[(3aR,6R,7aS)-1-(1H-imidazol-2-ylmethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-pyrazol-1-ylacetamide

N-[(3aR,6R,7aS)-1-(1H-imidazol-2-ylmethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-pyrazol-1-ylacetamide (PubChem CID 122561952) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is N-[(3aR,6R,7aS)-1-(1H-imidazol-2-ylmethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[(3aR,6R,7aS)-1-(1H-imidazol-2-ylmethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-pyrazol-1-ylacetamide
PubChem CID122561952
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC NameN-[(3aR,6R,7aS)-1-(1H-imidazol-2-ylmethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-pyrazol-1-ylacetamide
SMILESCO[C@@]12CC[C@@H](NC(=O)Cn3cccn3)C[C@@H]1N(Cc1ncc[nH]1)CC2
InChIInChI=1S/C18H26N6O2/c1-26-18-4-3-14(22-17(25)13-24-9-2-6-21-24)11-15(18)23(10-5-18)12-16-19-7-8-20-16/h2,6-9,14-15H,3-5,10-13H2,1H3,(H,19,20)(H,22,25)/t14-,15+,18-/m1/s1
InChIKeyBRLCQZZJQUIOKQ-RVKKMQEKSA-N
XLogP0.93
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,6R,7aS)-1-(1H-imidazol-2-ylmethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-pyrazol-1-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 97379090
N-{rac-(3aR,6R,7aS)-3a-methoxy-1-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]octahydro-1H-indol-6-yl}acetamide
CID 122561418
N-{rac-(3aR,6R,7aS)-3a-methoxy-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]octahydro-1H-indol-6-yl}-2-(1H-pyrazol-1-yl)acetamide
CID 122564678
(3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-5-methoxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813144
N-[rel-(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undec-3-yl]-2-(1H-pyrazol-1-yl)acetamide formate
CID 169420731

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6R,7aS)-1-(1H-imidazol-2-ylmethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[(3aR,6R,7aS)-1-(1H-imidazol-2-ylmethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-pyrazol-1-ylacetamide (CID 122561952) is N-[(3aR,6R,7aS)-1-(1H-imidazol-2-ylmethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[(3aR,6R,7aS)-1-(1H-imidazol-2-ylmethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[(3aR,6R,7aS)-1-(1H-imidazol-2-ylmethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-pyrazol-1-ylacetamide is CO[C@@]12CC[C@@H](NC(=O)Cn3cccn3)C[C@@H]1N(Cc1ncc[nH]1)CC2.
What is the InChIKey of N-[(3aR,6R,7aS)-1-(1H-imidazol-2-ylmethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-pyrazol-1-ylacetamide?
The InChIKey is BRLCQZZJQUIOKQ-RVKKMQEKSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-26-18-4-3-14(22-17(25)13-24-9-2-6-21-24)11-15(18)23(10-5-18)12-16-19-7-8-20-16/h2,6-9,14-15H,3-5,10-13H2,1H3,(H,19,20)(H,22,25)/t14-,15+,18-/m1/s1.
What are the key properties of N-[(3aR,6R,7aS)-1-(1H-imidazol-2-ylmethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-pyrazol-1-ylacetamide?
N-[(3aR,6R,7aS)-1-(1H-imidazol-2-ylmethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-pyrazol-1-ylacetamide has a molecular weight of 358.45 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6R,7aS)-1-(1H-imidazol-2-ylmethyl)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 122561952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).