1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone

C16H22N2O — CID 98779316

IUPAC1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
SMILESCC(=O)N1CC[C@@]2(c3ccccc3)CCN(C)[C@H]2C1
InChIInChI=1S/C16H22N2O/c1-13(19)18-11-9-16(14-6-4-3-5-7-14)8-10-17(2)15(16)12-18/h3-7,15H,8-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyDVLZWPLMKDAPIO-JKSUJKDBSA-N
MW258.37 g/mol
LogP1.88
Rot. Bonds1

About 1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone

1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone (PubChem CID 98779316) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
PubChem CID98779316
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
SMILESCC(=O)N1CC[C@@]2(c3ccccc3)CCN(C)[C@H]2C1
InChIInChI=1S/C16H22N2O/c1-13(19)18-11-9-16(14-6-4-3-5-7-14)8-10-17(2)15(16)12-18/h3-7,15H,8-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyDVLZWPLMKDAPIO-JKSUJKDBSA-N
XLogP1.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3aR,7aS)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
CID 124522375
1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone
CID 131655550
[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]-(furan-3-yl)methanone
CID 97381103
(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155833317
2-[(3aS,7aS)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanol
CID 98779323
1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155848227
2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 155853363
6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155844837
(3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide
CID 97404291
1-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]ethanone
CID 169412914
(3aR,7aS)-6-(furan-2-ylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
CID 124813445
1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155844981

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone?
The IUPAC name of 1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone (CID 98779316) is 1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone is CC(=O)N1CC[C@@]2(c3ccccc3)CCN(C)[C@H]2C1.
What is the InChIKey of 1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone?
The InChIKey is DVLZWPLMKDAPIO-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13(19)18-11-9-16(14-6-4-3-5-7-14)8-10-17(2)15(16)12-18/h3-7,15H,8-12H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone?
1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone has a molecular weight of 258.37 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 98779316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).