[(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone

C24H32N4O2 — CID 92590132

IUPAC[(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
SMILESCCn1cc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(OC)cc2)CN3C(=O)C2CC2)cn1
InChIInChI=1S/C24H32N4O2/c1-3-27-14-17(12-25-27)13-26-11-10-23-22(15-26)21(16-28(23)24(29)19-4-5-19)18-6-8-20(30-2)9-7-18/h6-9,12,14,19,21-23H,3-5,10-11,13,15-16H2,1-2H3/t21-,22-,23-/m1/s1
InChIKeyYCTIAYMDWIEWRZ-DNVJHFABSA-N
MW408.55 g/mol
LogP3.14
Rot. Bonds6

About [(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone

[(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone (PubChem CID 92590132) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is [(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
PubChem CID92590132
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name[(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
SMILESCCn1cc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(OC)cc2)CN3C(=O)C2CC2)cn1
InChIInChI=1S/C24H32N4O2/c1-3-27-14-17(12-25-27)13-26-11-10-23-22(15-26)21(16-28(23)24(29)19-4-5-19)18-6-8-20(30-2)9-7-18/h6-9,12,14,19,21-23H,3-5,10-11,13,15-16H2,1-2H3/t21-,22-,23-/m1/s1
InChIKeyYCTIAYMDWIEWRZ-DNVJHFABSA-N
XLogP3.14
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

[(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone
CID 92596675
[(3R,3aR,7aS)-3-(4-methoxyphenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92560872
[(3R,3aR,7aS)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92596509
[(3R,3aR,7aS)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92596520
3-[(3R,3aR,7aS)-1-(cyclobutanecarbonyl)-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propanamide
CID 95795747
[(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92599900
1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 92550018
1-[(3S,3aS,7aR)-5-[(4-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one
CID 92551838
[(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
CID 92562056
[(3S,3aS,7aR)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92600275
2-[(3S,3aS,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N-(4-acetamidophenyl)acetamide
CID 110152600
[(3R,3aR,7aS)-5-[(3-methylphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92560873

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone (CID 92590132) is [(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone is CCn1cc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(OC)cc2)CN3C(=O)C2CC2)cn1.
What is the InChIKey of [(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone?
The InChIKey is YCTIAYMDWIEWRZ-DNVJHFABSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-3-27-14-17(12-25-27)13-26-11-10-23-22(15-26)21(16-28(23)24(29)19-4-5-19)18-6-8-20(30-2)9-7-18/h6-9,12,14,19,21-23H,3-5,10-11,13,15-16H2,1-2H3/t21-,22-,23-/m1/s1.
What are the key properties of [(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone?
[(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone has a molecular weight of 408.55 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 92590132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).