methyl (3S,4aS)-1-benzyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate

C32H34N2O4 — CID 53300078

IUPACmethyl (3S,4aS)-1-benzyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1cccc3ccccc13)C2
InChIInChI=1S/C32H34N2O4/c1-38-31(37)32-18-9-3-6-17-28(32)34(22-23-11-4-2-5-12-23)30(36)26(20-32)19-29(35)33-21-25-15-10-14-24-13-7-8-16-27(24)25/h2,4-5,7-8,10-17,26H,3,6,9,18-22H2,1H3,(H,33,35)/t26-,32+/m1/s1
InChIKeyJQILFXNFOMTOBI-DICHSLLOSA-N
MW510.63 g/mol
LogP5.51
Rot. Bonds7

About methyl (3S,4aS)-1-benzyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate

methyl (3S,4aS)-1-benzyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53300078) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is methyl (3S,4aS)-1-benzyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aS)-1-benzyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
PubChem CID53300078
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Namemethyl (3S,4aS)-1-benzyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1cccc3ccccc13)C2
InChIInChI=1S/C32H34N2O4/c1-38-31(37)32-18-9-3-6-17-28(32)34(22-23-11-4-2-5-12-23)30(36)26(20-32)19-29(35)33-21-25-15-10-14-24-13-7-8-16-27(24)25/h2,4-5,7-8,10-17,26H,3,6,9,18-22H2,1H3,(H,33,35)/t26-,32+/m1/s1
InChIKeyJQILFXNFOMTOBI-DICHSLLOSA-N
XLogP5.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S,4aS)-1-benzyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate with MolForge

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Related Compounds

methyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300082
methyl (3S,4aS)-1-benzyl-3-[2-(butylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300085
methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53301040
ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53383838
methyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300194
methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53384038
methyl (3S,4aR)-3-[2-(butylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53384041
ethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299990
ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299992
ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299997
ethyl (3S,4aS)-1-benzyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300008
ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300012

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aS)-1-benzyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The IUPAC name of methyl (3S,4aS)-1-benzyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 53300078) is methyl (3S,4aS)-1-benzyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.
What is the SMILES notation for methyl (3S,4aS)-1-benzyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The canonical SMILES for methyl (3S,4aS)-1-benzyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1cccc3ccccc13)C2.
What is the InChIKey of methyl (3S,4aS)-1-benzyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The InChIKey is JQILFXNFOMTOBI-DICHSLLOSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-38-31(37)32-18-9-3-6-17-28(32)34(22-23-11-4-2-5-12-23)30(36)26(20-32)19-29(35)33-21-25-15-10-14-24-13-7-8-16-27(24)25/h2,4-5,7-8,10-17,26H,3,6,9,18-22H2,1H3,(H,33,35)/t26-,32+/m1/s1.
What are the key properties of methyl (3S,4aS)-1-benzyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
methyl (3S,4aS)-1-benzyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate has a molecular weight of 510.63 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aS)-1-benzyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).