[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone

C17H24N4O3 — CID 118782837

IUPAC[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3cnn4ccn(C)c34)[C@H]2C1
InChIInChI=1S/C17H24N4O3/c1-19-8-9-21-15(19)13(11-18-21)16(22)20-7-6-17(24-3)5-4-12(23-2)10-14(17)20/h8-9,11-12,14H,4-7,10H2,1-3H3/t12-,14+,17-/m1/s1
InChIKeyFPSPWTNZSAZNCQ-HACGYAERSA-N
MW332.40 g/mol
LogP1.47
Rot. Bonds3

About [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone

[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone (PubChem CID 118782837) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone.

Molecular Properties

Compound Name[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
PubChem CID118782837
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3cnn4ccn(C)c34)[C@H]2C1
InChIInChI=1S/C17H24N4O3/c1-19-8-9-21-15(19)13(11-18-21)16(22)20-7-6-17(24-3)5-4-12(23-2)10-14(17)20/h8-9,11-12,14H,4-7,10H2,1-3H3/t12-,14+,17-/m1/s1
InChIKeyFPSPWTNZSAZNCQ-HACGYAERSA-N
XLogP1.47
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone with MolForge

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Related Compounds

rac-(3aR,6S,7aS)-3a,6-dimethoxy-1-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]octahydro-1H-indole
CID 118781555
rac-(3aR,6R,7aS)-3a-methoxy-1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]octahydro-1H-indol-6-ol
CID 118790668
3-{[rac-(3aR,6R,7aS)-3a,6-dimethoxyoctahydro-1H-indol-1-yl]carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine
CID 118793003
3-{[rac-(3aR,6S,7aS)-3a,6-dimethoxyoctahydro-1H-indol-1-yl]carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine
CID 118794768
rac-(3aR,6S,7aS)-3a-methoxy-1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]octahydro-1H-indol-6-ol
CID 118795943
3-{[rac-(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxyoctahydro-1H-indol-1-yl]carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine
CID 119068200
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-[(3R,7S,8aS)-3-isopropylhexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide
CID 155496651
1-methyl-N-[(3S,7S,8aS)-3-methylhexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide
CID 155498358
{rel-(1R,5R,6S,7S)-3-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-6-yl}methanol
CID 163309848
rel-(1R,5R)-1-methoxy-7-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-7-azaspiro[4.5]decane
CID 164694475
rel-(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]octahydro-1H-isoindol-5-amine
CID 172659091

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
The IUPAC name of [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone (CID 118782837) is [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone.
What is the SMILES notation for [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
The canonical SMILES for [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone is CO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3cnn4ccn(C)c34)[C@H]2C1.
What is the InChIKey of [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
The InChIKey is FPSPWTNZSAZNCQ-HACGYAERSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-19-8-9-21-15(19)13(11-18-21)16(22)20-7-6-17(24-3)5-4-12(23-2)10-14(17)20/h8-9,11-12,14H,4-7,10H2,1-3H3/t12-,14+,17-/m1/s1.
What are the key properties of [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone has a molecular weight of 332.40 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone is sourced from PubChem (CID 118782837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).