(3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide

C18H27N3O2 — CID 97261303

IUPAC(3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide
SMILESCO[C@H](C)c1cccc(NC(=O)N2CC[C@H]3CN(C)CC[C@@H]32)c1
InChIInChI=1S/C18H27N3O2/c1-13(23-3)14-5-4-6-16(11-14)19-18(22)21-10-7-15-12-20(2)9-8-17(15)21/h4-6,11,13,15,17H,7-10,12H2,1-3H3,(H,19,22)/t13-,15+,17+/m1/s1
InChIKeyNKSKOKPMHPDENP-KMFMINBZSA-N
MW317.43 g/mol
LogP2.95
Rot. Bonds3

About (3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide

(3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide (PubChem CID 97261303) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide
PubChem CID97261303
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide
SMILESCO[C@H](C)c1cccc(NC(=O)N2CC[C@H]3CN(C)CC[C@@H]32)c1
InChIInChI=1S/C18H27N3O2/c1-13(23-3)14-5-4-6-16(11-14)19-18(22)21-10-7-15-12-20(2)9-8-17(15)21/h4-6,11,13,15,17H,7-10,12H2,1-3H3,(H,19,22)/t13-,15+,17+/m1/s1
InChIKeyNKSKOKPMHPDENP-KMFMINBZSA-N
XLogP2.95
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide with MolForge

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Related Compounds

3-(hydroxymethyl)-N-[3-(1-methoxyethyl)phenyl]piperidine-1-carboxamide
CID 110923971
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CID 127769677
(4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 96997650
methyl 1-[[3-(1-hydroxyethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate
CID 61348221
N-[3-[(1S)-1-methoxyethyl]phenyl]-4-thiophen-2-ylpiperazine-1-carboxamide
CID 97088860
N-[3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]phenyl]acetamide
CID 43206478
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 75396327
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(1-methoxyethyl)phenyl]acetamide
CID 119768546
N-(4-hydroxy-2-phenylbutyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 110012592
N-[3-[1-[(1,3-dimethylpiperidin-4-yl)amino]ethyl]phenyl]acetamide
CID 115708260
1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea
CID 124733086
N-[3-[(1R)-1-methoxyethyl]phenyl]-7-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 125458978

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide?
The IUPAC name of (3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide (CID 97261303) is (3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide.
What is the SMILES notation for (3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide?
The canonical SMILES for (3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide is CO[C@H](C)c1cccc(NC(=O)N2CC[C@H]3CN(C)CC[C@@H]32)c1.
What is the InChIKey of (3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide?
The InChIKey is NKSKOKPMHPDENP-KMFMINBZSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13(23-3)14-5-4-6-16(11-14)19-18(22)21-10-7-15-12-20(2)9-8-17(15)21/h4-6,11,13,15,17H,7-10,12H2,1-3H3,(H,19,22)/t13-,15+,17+/m1/s1.
What are the key properties of (3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide?
(3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide is sourced from PubChem (CID 97261303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).