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

C24H27N3O3 — CID 92600253

IUPAC[(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
SMILESCOc1cccc([C@H]2CN(C(=O)C3CC3)[C@@H]3CCN(C(=O)c4ccccn4)C[C@H]23)c1
InChIInChI=1S/C24H27N3O3/c1-30-18-6-4-5-17(13-18)19-15-27(23(28)16-8-9-16)22-10-12-26(14-20(19)22)24(29)21-7-2-3-11-25-21/h2-7,11,13,16,19-20,22H,8-10,12,14-15H2,1H3/t19-,20-,22-/m1/s1
InChIKeyFEDZWTYLEQDDMX-KCZVDYSFSA-N
MW405.50 g/mol
LogP2.96
Rot. Bonds4

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

[(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone (PubChem CID 92600253) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
PubChem CID92600253
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name[(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
SMILESCOc1cccc([C@H]2CN(C(=O)C3CC3)[C@@H]3CCN(C(=O)c4ccccn4)C[C@H]23)c1
InChIInChI=1S/C24H27N3O3/c1-30-18-6-4-5-17(13-18)19-15-27(23(28)16-8-9-16)22-10-12-26(14-20(19)22)24(29)21-7-2-3-11-25-21/h2-7,11,13,16,19-20,22H,8-10,12,14-15H2,1H3/t19-,20-,22-/m1/s1
InChIKeyFEDZWTYLEQDDMX-KCZVDYSFSA-N
XLogP2.96
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-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)-5-(cyclohexylmethyl)-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92600275
[(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(thiophene-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 92577099
cyclopropyl-[4-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 51003388
[(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
CID 92600309
cyclopropyl-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
CID 55526600
[(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone
CID 92572403
1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 110143084
3-methoxy-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]benzamide
CID 47029925
1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 92550019
1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
CID 110124552
[(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
[3-(3-methylphenyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 70706897

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone (CID 92600253) is [(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-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)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone is COc1cccc([C@H]2CN(C(=O)C3CC3)[C@@H]3CCN(C(=O)c4ccccn4)C[C@H]23)c1.
What is the InChIKey of [(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone?
The InChIKey is FEDZWTYLEQDDMX-KCZVDYSFSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-30-18-6-4-5-17(13-18)19-15-27(23(28)16-8-9-16)22-10-12-26(14-20(19)22)24(29)21-7-2-3-11-25-21/h2-7,11,13,16,19-20,22H,8-10,12,14-15H2,1H3/t19-,20-,22-/m1/s1.
What are the key properties of [(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone?
[(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone has a molecular weight of 405.50 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 92600253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).