N-[(1S)-1-cyclohexylethyl]-7-methyl-6-phenyl-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide

C26H28N2O3 — CID 86592322

IUPACN-[(1S)-1-cyclohexylethyl]-7-methyl-6-phenyl-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide
SMILESCc1c(-c2ccccc2)nc2cc3c(cc2c1C(=O)N[C@@H](C)C1CCCCC1)OCO3
InChIInChI=1S/C26H28N2O3/c1-16-24(26(29)27-17(2)18-9-5-3-6-10-18)20-13-22-23(31-15-30-22)14-21(20)28-25(16)19-11-7-4-8-12-19/h4,7-8,11-14,17-18H,3,5-6,9-10,15H2,1-2H3,(H,27,29)/t17-/m0/s1
InChIKeyPUIKDCIIULTAQH-KRWDZBQOSA-N
MW416.52 g/mol
LogP5.64
Rot. Bonds4

About N-[(1S)-1-cyclohexylethyl]-7-methyl-6-phenyl-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide

N-[(1S)-1-cyclohexylethyl]-7-methyl-6-phenyl-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide (PubChem CID 86592322) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-7-methyl-6-phenyl-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-7-methyl-6-phenyl-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide
PubChem CID86592322
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC NameN-[(1S)-1-cyclohexylethyl]-7-methyl-6-phenyl-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide
SMILESCc1c(-c2ccccc2)nc2cc3c(cc2c1C(=O)N[C@@H](C)C1CCCCC1)OCO3
InChIInChI=1S/C26H28N2O3/c1-16-24(26(29)27-17(2)18-9-5-3-6-10-18)20-13-22-23(31-15-30-22)14-21(20)28-25(16)19-11-7-4-8-12-19/h4,7-8,11-14,17-18H,3,5-6,9-10,15H2,1-2H3,(H,27,29)/t17-/m0/s1
InChIKeyPUIKDCIIULTAQH-KRWDZBQOSA-N
XLogP5.64
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-cyclohexylethyl]-7-methyl-6-phenyl-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide with MolForge

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Related Compounds

8-[[(2-amino-2-oxoethyl)amino]methyl]-N-[(1S)-1-cyclohexylethyl]-7-phenyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide
CID 142143577
N-[(1S)-1-cyclohexylethyl]-2-(3,5-difluorophenyl)-6-fluoro-3-methylquinoline-4-carboxamide
CID 58636635
3-(bromomethyl)-N-[(1S)-1-cyclohexylethyl]-6,7-difluoro-2-phenylquinoline-4-carboxamide
CID 91271088
N-cyclooctyl-3-methyl-2-phenylquinoline-4-carboxamide
CID 4122728
N-[(1S)-1-cyclohexylethyl]-3-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
CID 10301364
N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
CID 10165563
6-amino-N-(1-cyclohexylethyl)-1,3-benzodioxole-5-carboxamide
CID 103543073
N-[(1S)-1-cyclohexylethyl]-7-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
CID 10184812
N-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
CID 10227119
N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
CID 10303190
N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide
CID 91147223
2-(4-methoxyphenyl)-3-methyl-N-propan-2-ylquinoline-4-carboxamide
CID 896971

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-7-methyl-6-phenyl-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-7-methyl-6-phenyl-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide (CID 86592322) is N-[(1S)-1-cyclohexylethyl]-7-methyl-6-phenyl-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-7-methyl-6-phenyl-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-7-methyl-6-phenyl-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide is Cc1c(-c2ccccc2)nc2cc3c(cc2c1C(=O)N[C@@H](C)C1CCCCC1)OCO3.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-7-methyl-6-phenyl-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide?
The InChIKey is PUIKDCIIULTAQH-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-16-24(26(29)27-17(2)18-9-5-3-6-10-18)20-13-22-23(31-15-30-22)14-21(20)28-25(16)19-11-7-4-8-12-19/h4,7-8,11-14,17-18H,3,5-6,9-10,15H2,1-2H3,(H,27,29)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-7-methyl-6-phenyl-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide?
N-[(1S)-1-cyclohexylethyl]-7-methyl-6-phenyl-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-7-methyl-6-phenyl-[1,3]dioxolo[4,5-g]quinoline-8-carboxamide is sourced from PubChem (CID 86592322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).