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

C32H42N2O5 — CID 53301055

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

methyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53301055) has the molecular formula C32H42N2O5 and a molecular weight of 534.70 g/mol. Its IUPAC name is methyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
• PubChem CID: 53301055
• Molecular Formula: C32H42N2O5
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.31
• IUPAC Name: methyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
• SMILES: CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2cccc3ccccc23)C1=O
• InChI: InChI=1S/C32H42N2O5/c1-3-4-19-39-20-11-18-33-29(35)21-26-22-32(31(37)38-2)17-9-5-6-16-28(32)34(30(26)36)23-25-14-10-13-24-12-7-8-15-27(24)25/h7-8,10,12-16,26H,3-6,9,11,17-23H2,1-2H3,(H,33,35)/t26-,32+/m1/s1
• InChIKey: TXYROZKGFAUWJC-DICHSLLOSA-N
• XLogP: 5.52
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

The IUPAC name of methyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 53301055) is methyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

What is the SMILES notation for methyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

The canonical SMILES for methyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2cccc3ccccc23)C1=O.

What is the InChIKey of methyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

The InChIKey is TXYROZKGFAUWJC-DICHSLLOSA-N. The full InChI is InChI=1S/C32H42N2O5/c1-3-4-19-39-20-11-18-33-29(35)21-26-22-32(31(37)38-2)17-9-5-6-16-28(32)34(30(26)36)23-25-14-10-13-24-12-7-8-15-27(24)25/h7-8,10,12-16,26H,3-6,9,11,17-23H2,1-2H3,(H,33,35)/t26-,32+/m1/s1.

What are the key properties of methyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

methyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate has a molecular weight of 534.70 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53301055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).