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

C30H44N2O4 — CID 53383899

IUPACmethyl (3S,4aR)-3-[2-(benzylamino)-2-oxoethyl]-6,6-dimethyl-1-octyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@H](CC(=O)NCc2ccccc2)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12
InChIInChI=1S/C30H44N2O4/c1-5-6-7-8-9-13-18-32-25-16-17-29(2,3)22-30(25,28(35)36-4)20-24(27(32)34)19-26(33)31-21-23-14-11-10-12-15-23/h10-12,14-16,24H,5-9,13,17-22H2,1-4H3,(H,31,33)/t24-,30-/m1/s1
InChIKeyPIOSZUIQRPNRCK-AYWVHJORSA-N
MW496.69 g/mol
LogP5.77
Rot. Bonds12

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

methyl (3S,4aR)-3-[2-(benzylamino)-2-oxoethyl]-6,6-dimethyl-1-octyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate (PubChem CID 53383899) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is methyl (3S,4aR)-3-[2-(benzylamino)-2-oxoethyl]-6,6-dimethyl-1-octyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aR)-3-[2-(benzylamino)-2-oxoethyl]-6,6-dimethyl-1-octyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
PubChem CID53383899
Molecular FormulaC30H44N2O4
Molecular Weight496.69 g/mol
Exact Mass496.33
IUPAC Namemethyl (3S,4aR)-3-[2-(benzylamino)-2-oxoethyl]-6,6-dimethyl-1-octyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@H](CC(=O)NCc2ccccc2)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12
InChIInChI=1S/C30H44N2O4/c1-5-6-7-8-9-13-18-32-25-16-17-29(2,3)22-30(25,28(35)36-4)20-24(27(32)34)19-26(33)31-21-23-14-11-10-12-15-23/h10-12,14-16,24H,5-9,13,17-22H2,1-4H3,(H,31,33)/t24-,30-/m1/s1
InChIKeyPIOSZUIQRPNRCK-AYWVHJORSA-N
XLogP5.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 55.77
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-(benzylamino)-2-oxoethyl]-6,6-dimethyl-1-octyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The IUPAC name of methyl (3S,4aR)-3-[2-(benzylamino)-2-oxoethyl]-6,6-dimethyl-1-octyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate (CID 53383899) is methyl (3S,4aR)-3-[2-(benzylamino)-2-oxoethyl]-6,6-dimethyl-1-octyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate.
What is the SMILES notation for methyl (3S,4aR)-3-[2-(benzylamino)-2-oxoethyl]-6,6-dimethyl-1-octyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The canonical SMILES for methyl (3S,4aR)-3-[2-(benzylamino)-2-oxoethyl]-6,6-dimethyl-1-octyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate is CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2ccccc2)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12.
What is the InChIKey of methyl (3S,4aR)-3-[2-(benzylamino)-2-oxoethyl]-6,6-dimethyl-1-octyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The InChIKey is PIOSZUIQRPNRCK-AYWVHJORSA-N. The full InChI is InChI=1S/C30H44N2O4/c1-5-6-7-8-9-13-18-32-25-16-17-29(2,3)22-30(25,28(35)36-4)20-24(27(32)34)19-26(33)31-21-23-14-11-10-12-15-23/h10-12,14-16,24H,5-9,13,17-22H2,1-4H3,(H,31,33)/t24-,30-/m1/s1.
What are the key properties of methyl (3S,4aR)-3-[2-(benzylamino)-2-oxoethyl]-6,6-dimethyl-1-octyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
methyl (3S,4aR)-3-[2-(benzylamino)-2-oxoethyl]-6,6-dimethyl-1-octyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate has a molecular weight of 496.69 g/mol, XLogP of 5.77, 12 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-(benzylamino)-2-oxoethyl]-6,6-dimethyl-1-octyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate is sourced from PubChem (CID 53383899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).