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

C32H42N2O4 — CID 53300089

IUPACmethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-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)NCC13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C32H42N2O4/c1-38-30(37)32-11-7-3-6-10-27(32)34(20-22-8-4-2-5-9-22)29(36)26(19-32)15-28(35)33-21-31-16-23-12-24(17-31)14-25(13-23)18-31/h2,4-5,8-10,23-26H,3,6-7,11-21H2,1H3,(H,33,35)/t23?,24?,25?,26-,31?,32+/m1/s1
InChIKeyWKJZNVBJCTUHDY-LNMWKERSSA-N
MW518.70 g/mol
LogP5.38
Rot. Bonds7

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

methyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53300089) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is methyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
PubChem CID53300089
Molecular FormulaC32H42N2O4
Molecular Weight518.70 g/mol
Exact Mass518.31
IUPAC Namemethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-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)NCC13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C32H42N2O4/c1-38-30(37)32-11-7-3-6-10-27(32)34(20-22-8-4-2-5-9-22)29(36)26(19-32)15-28(35)33-21-31-16-23-12-24(17-31)14-25(13-23)18-31/h2,4-5,8-10,23-26H,3,6-7,11-21H2,1H3,(H,33,35)/t23?,24?,25?,26-,31?,32+/m1/s1
InChIKeyWKJZNVBJCTUHDY-LNMWKERSSA-N
XLogP5.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The IUPAC name of methyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 53300089) is methyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.
What is the SMILES notation for methyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The canonical SMILES for methyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-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)NCC13CC4CC(CC(C4)C1)C3)C2.
What is the InChIKey of methyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The InChIKey is WKJZNVBJCTUHDY-LNMWKERSSA-N. The full InChI is InChI=1S/C32H42N2O4/c1-38-30(37)32-11-7-3-6-10-27(32)34(20-22-8-4-2-5-9-22)29(36)26(19-32)15-28(35)33-21-31-16-23-12-24(17-31)14-25(13-23)18-31/h2,4-5,8-10,23-26H,3,6-7,11-21H2,1H3,(H,33,35)/t23?,24?,25?,26-,31?,32+/m1/s1.
What are the key properties of methyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
methyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate has a molecular weight of 518.70 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).