methyl (3S,4aR)-3-[2-(butylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate

C30H38N2O4 — CID 53384041

IUPACmethyl (3S,4aR)-3-[2-(butylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C30H38N2O4/c1-5-6-16-31-26(33)17-23-18-30(28(35)36-4)20-29(2,3)15-14-25(30)32(27(23)34)19-22-12-9-11-21-10-7-8-13-24(21)22/h7-14,23H,5-6,15-20H2,1-4H3,(H,31,33)/t23-,30-/m1/s1
InChIKeyKQZUGYDWHBGWTI-WVXBCFDCSA-N
MW490.64 g/mol
LogP5.36
Rot. Bonds8

About methyl (3S,4aR)-3-[2-(butylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate

methyl (3S,4aR)-3-[2-(butylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate (PubChem CID 53384041) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is methyl (3S,4aR)-3-[2-(butylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aR)-3-[2-(butylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
PubChem CID53384041
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Namemethyl (3S,4aR)-3-[2-(butylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C30H38N2O4/c1-5-6-16-31-26(33)17-23-18-30(28(35)36-4)20-29(2,3)15-14-25(30)32(27(23)34)19-22-12-9-11-21-10-7-8-13-24(21)22/h7-14,23H,5-6,15-20H2,1-4H3,(H,31,33)/t23-,30-/m1/s1
InChIKeyKQZUGYDWHBGWTI-WVXBCFDCSA-N
XLogP5.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aR)-3-[2-(butylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The IUPAC name of 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) is methyl (3S,4aR)-3-[2-(butylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate.
What is the SMILES notation for methyl (3S,4aR)-3-[2-(butylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The canonical SMILES for methyl (3S,4aR)-3-[2-(butylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate is CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(Cc2cccc3ccccc23)C1=O.
What is the InChIKey of methyl (3S,4aR)-3-[2-(butylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The InChIKey is KQZUGYDWHBGWTI-WVXBCFDCSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-5-6-16-31-26(33)17-23-18-30(28(35)36-4)20-29(2,3)15-14-25(30)32(27(23)34)19-22-12-9-11-21-10-7-8-13-24(21)22/h7-14,23H,5-6,15-20H2,1-4H3,(H,31,33)/t23-,30-/m1/s1.
What are the key properties of methyl (3S,4aR)-3-[2-(butylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
methyl (3S,4aR)-3-[2-(butylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate has a molecular weight of 490.64 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aR)-3-[2-(butylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate is sourced from PubChem (CID 53384041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).