(3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide

C18H27N3O — CID 97404291

IUPAC(3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide
SMILESCCN1CC[C@@]2(c3ccccc3)CCN(C(=O)N(C)C)C[C@H]12
InChIInChI=1S/C18H27N3O/c1-4-20-12-10-18(15-8-6-5-7-9-15)11-13-21(14-16(18)20)17(22)19(2)3/h5-9,16H,4,10-14H2,1-3H3/t16-,18-/m0/s1
InChIKeyILBFFHGIWYITEZ-WMZOPIPTSA-N
MW301.43 g/mol
LogP2.41
Rot. Bonds2

About (3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide

(3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide (PubChem CID 97404291) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide
PubChem CID97404291
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide
SMILESCCN1CC[C@@]2(c3ccccc3)CCN(C(=O)N(C)C)C[C@H]12
InChIInChI=1S/C18H27N3O/c1-4-20-12-10-18(15-8-6-5-7-9-15)11-13-21(14-16(18)20)17(22)19(2)3/h5-9,16H,4,10-14H2,1-3H3/t16-,18-/m0/s1
InChIKeyILBFFHGIWYITEZ-WMZOPIPTSA-N
XLogP2.41
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone
CID 131655550
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
1-[(3aR,7aS)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
CID 124522375
1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
CID 98779316
(4S)-2-ethyl-N,N-dimethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97149228
[(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
7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid
CID 155861692
(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
(3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 127022200
(3S)-3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-N,N-dimethylpiperidine-1-carboxamide
CID 97196453
4-benzoyl-N,N-dimethylpiperazine-1-carboxamide
CID 1121209
(4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
CID 133137868

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide?
The IUPAC name of (3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide (CID 97404291) is (3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide.
What is the SMILES notation for (3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide?
The canonical SMILES for (3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide is CCN1CC[C@@]2(c3ccccc3)CCN(C(=O)N(C)C)C[C@H]12.
What is the InChIKey of (3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide?
The InChIKey is ILBFFHGIWYITEZ-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H27N3O/c1-4-20-12-10-18(15-8-6-5-7-9-15)11-13-21(14-16(18)20)17(22)19(2)3/h5-9,16H,4,10-14H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of (3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide?
(3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide has a molecular weight of 301.43 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide is sourced from PubChem (CID 97404291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).