(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C27H28N2O4 — CID 1349502

IUPAC(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C27H28N2O4/c1-15-7-5-6-8-18(15)29-26(31)23-16(2)28-19-12-27(3,4)13-20(30)25(19)24(23)17-9-10-21-22(11-17)33-14-32-21/h5-11,24,28H,12-14H2,1-4H3,(H,29,31)/t24-/m1/s1
InChIKeySAVWQOLOEMTOGA-XMMPIXPASA-N
MW444.53 g/mol
LogP4.97
Rot. Bonds3

About (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 1349502) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID1349502
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C27H28N2O4/c1-15-7-5-6-8-18(15)29-26(31)23-16(2)28-19-12-27(3,4)13-20(30)25(19)24(23)17-9-10-21-22(11-17)33-14-32-21/h5-11,24,28H,12-14H2,1-4H3,(H,29,31)/t24-/m1/s1
InChIKeySAVWQOLOEMTOGA-XMMPIXPASA-N
XLogP4.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2894692
4-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2900697
(4R)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1136615
2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142917
4-(4-fluorophenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142899
4-(3-bromophenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3144729
4-(4-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142904
(4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1014866
(4R)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1014874
(4S)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1146351
4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142906
(4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 996866

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 1349502) is (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is SAVWQOLOEMTOGA-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28N2O4/c1-15-7-5-6-8-18(15)29-26(31)23-16(2)28-19-12-27(3,4)13-20(30)25(19)24(23)17-9-10-21-22(11-17)33-14-32-21/h5-11,24,28H,12-14H2,1-4H3,(H,29,31)/t24-/m1/s1.
What are the key properties of (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 1349502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).