N-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide

C35H43N3O — CID 22893916

IUPACN-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide
SMILESCC(N(C(=O)C1CCC1)c1ccccc1)C12CN(CCc3ccccc3)CCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C35H43N3O/c1-28(38(33-18-9-4-10-19-33)34(39)31-16-11-17-31)35-26-36(22-20-29-12-5-2-6-13-29)23-21-32(35)25-37(27-35)24-30-14-7-3-8-15-30/h2-10,12-15,18-19,28,31-32H,11,16-17,20-27H2,1H3
InChIKeyVFCUOXGHRDKXER-UHFFFAOYSA-N
MW521.75 g/mol
LogP6.28
Rot. Bonds9

About N-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide

N-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide (PubChem CID 22893916) has the molecular formula C35H43N3O and a molecular weight of 521.75 g/mol. Its IUPAC name is N-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide
PubChem CID22893916
Molecular FormulaC35H43N3O
Molecular Weight521.75 g/mol
Exact Mass521.34
IUPAC NameN-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide
SMILESCC(N(C(=O)C1CCC1)c1ccccc1)C12CN(CCc3ccccc3)CCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C35H43N3O/c1-28(38(33-18-9-4-10-19-33)34(39)31-16-11-17-31)35-26-36(22-20-29-12-5-2-6-13-29)23-21-32(35)25-37(27-35)24-30-14-7-3-8-15-30/h2-10,12-15,18-19,28,31-32H,11,16-17,20-27H2,1H3
InChIKeyVFCUOXGHRDKXER-UHFFFAOYSA-N
XLogP6.28
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.75
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide with MolForge

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Related Compounds

2-benzyl-6-(2-phenylethyl)-3,4,5,7,8,8a-hexahydro-1H-2,6-naphthyridine-4a-carbaldehyde
CID 142145294
2-chloro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 139032969
N-[[2-acetyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-phenylpropanamide
CID 12043919
N-butan-2-yl-N-phenylcyclohexanecarboxamide
CID 153425263
2-fluoro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 11631733
1-(1-benzylpiperidin-3-yl)-2-methylpropan-1-one
CID 82384810
N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 165365115
N-phenyl-N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]propanamide
CID 3060009
[3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 138383245
(3R)-N,N-diethyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 26458414
1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one
CID 59669005
2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde
CID 159434819

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide?
The IUPAC name of N-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide (CID 22893916) is N-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide.
What is the SMILES notation for N-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide?
The canonical SMILES for N-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide is CC(N(C(=O)C1CCC1)c1ccccc1)C12CN(CCc3ccccc3)CCC1CN(Cc1ccccc1)C2.
What is the InChIKey of N-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide?
The InChIKey is VFCUOXGHRDKXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O/c1-28(38(33-18-9-4-10-19-33)34(39)31-16-11-17-31)35-26-36(22-20-29-12-5-2-6-13-29)23-21-32(35)25-37(27-35)24-30-14-7-3-8-15-30/h2-10,12-15,18-19,28,31-32H,11,16-17,20-27H2,1H3.
What are the key properties of N-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide?
N-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide has a molecular weight of 521.75 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]ethyl]-N-phenylcyclobutanecarboxamide is sourced from PubChem (CID 22893916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).