1-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

C27H30N2O — CID 92560949

IUPAC1-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](c2cccc(C)c2)[C@@H]2CN(Cc3cccc4ccccc34)CC[C@@H]21
InChIInChI=1S/C27H30N2O/c1-19-7-5-10-22(15-19)25-18-29(20(2)30)27-13-14-28(17-26(25)27)16-23-11-6-9-21-8-3-4-12-24(21)23/h3-12,15,25-27H,13-14,16-18H2,1-2H3/t25-,26-,27-/m0/s1
InChIKeyJVYVLRKMELFKGN-QKDODKLFSA-N
MW398.55 g/mol
LogP4.98
Rot. Bonds3

About 1-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

1-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 92560949) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID92560949
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name1-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](c2cccc(C)c2)[C@@H]2CN(Cc3cccc4ccccc34)CC[C@@H]21
InChIInChI=1S/C27H30N2O/c1-19-7-5-10-22(15-19)25-18-29(20(2)30)27-13-14-28(17-26(25)27)16-23-11-6-9-21-8-3-4-12-24(21)23/h3-12,15,25-27H,13-14,16-18H2,1-2H3/t25-,26-,27-/m0/s1
InChIKeyJVYVLRKMELFKGN-QKDODKLFSA-N
XLogP4.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone with MolForge

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Related Compounds

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
[(3S,3aS,7aR)-3-(3-methylphenyl)-5-[(2-methylpyrimidin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone
CID 92560971
[(3R,3aR,7aS)-3-(4-methoxyphenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92560872
[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone
CID 92560867
[(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
CID 92562056
[(3R,3aR,7aS)-5-[(3-methylphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92560873
(3R)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-ol
CID 10823187
3-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine
CID 23396966
[(3R,3aR,7aS)-5-[(2-methylphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92562062
[(3R,3aR,7aS)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92596520
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one
CID 92553167

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 92560949) is 1-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1C[C@@H](c2cccc(C)c2)[C@@H]2CN(Cc3cccc4ccccc34)CC[C@@H]21.
What is the InChIKey of 1-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is JVYVLRKMELFKGN-QKDODKLFSA-N. The full InChI is InChI=1S/C27H30N2O/c1-19-7-5-10-22(15-19)25-18-29(20(2)30)27-13-14-28(17-26(25)27)16-23-11-6-9-21-8-3-4-12-24(21)23/h3-12,15,25-27H,13-14,16-18H2,1-2H3/t25-,26-,27-/m0/s1.
What are the key properties of 1-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 398.55 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,7aS)-3-(3-methylphenyl)-5-(naphthalen-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 92560949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).