1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone

C26H33ClN2O3 — CID 155984746

IUPAC1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC(C)C)cc1)CN2Cc1cccc(Cl)c1
InChIInChI=1S/C26H33ClN2O3/c1-18(2)32-22-9-7-20(8-10-22)23-15-29(14-19-5-4-6-21(27)13-19)25-11-12-28(16-24(23)25)26(30)17-31-3/h4-10,13,18,23-25H,11-12,14-17H2,1-3H3/t23-,24-,25-/m1/s1
InChIKeyASLSZRKNSTWVRU-UBFVSLLYSA-N
MW457.01 g/mol
LogP4.59
Rot. Bonds7

About 1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone

1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone (PubChem CID 155984746) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
PubChem CID155984746
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Name1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC(C)C)cc1)CN2Cc1cccc(Cl)c1
InChIInChI=1S/C26H33ClN2O3/c1-18(2)32-22-9-7-20(8-10-22)23-15-29(14-19-5-4-6-21(27)13-19)25-11-12-28(16-24(23)25)26(30)17-31-3/h4-10,13,18,23-25H,11-12,14-17H2,1-3H3/t23-,24-,25-/m1/s1
InChIKeyASLSZRKNSTWVRU-UBFVSLLYSA-N
XLogP4.59
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.01
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(4-ethylphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 110088994
1-[(3S,3aS,7aR)-1-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 155984734
1-[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 155984729
1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-aminoethanone
CID 110091740
1-[(3S,3aS,7aR)-1-benzyl-3-(3,4-dimethoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone
CID 129455858
1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone
CID 110141868
1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 129455682
1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyethoxy)ethanone
CID 110142158
2-(3-chlorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 112537658
2-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339176
1-[(3R)-3-[(3-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-methoxyethanone
CID 124951514
3-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561954

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone (CID 155984746) is 1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone is COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC(C)C)cc1)CN2Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
The InChIKey is ASLSZRKNSTWVRU-UBFVSLLYSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-18(2)32-22-9-7-20(8-10-22)23-15-29(14-19-5-4-6-21(27)13-19)25-11-12-28(16-24(23)25)26(30)17-31-3/h4-10,13,18,23-25H,11-12,14-17H2,1-3H3/t23-,24-,25-/m1/s1.
What are the key properties of 1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone?
1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone has a molecular weight of 457.01 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7aR)-1-[(3-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-methoxyethanone is sourced from PubChem (CID 155984746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).