[(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-phenylcarbamic acid

C25H27N3O4 — CID 69322143

IUPAC[(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-phenylcarbamic acid
SMILESCC(=O)CCCCC[C@@H](C(=O)Nc1cnc2ccccc2c1)N(C(=O)O)c1ccccc1
InChIInChI=1S/C25H27N3O4/c1-18(29)10-4-2-7-15-23(28(25(31)32)21-12-5-3-6-13-21)24(30)27-20-16-19-11-8-9-14-22(19)26-17-20/h3,5-6,8-9,11-14,16-17,23H,2,4,7,10,15H2,1H3,(H,27,30)(H,31,32)/t23-/m0/s1
InChIKeyNOEWRNROVUGPOU-QHCPKHFHSA-N
MW433.51 g/mol
LogP5.27
Rot. Bonds10

About [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-phenylcarbamic acid

[(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-phenylcarbamic acid (PubChem CID 69322143) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-phenylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-phenylcarbamic acid
PubChem CID69322143
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name[(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-phenylcarbamic acid
SMILESCC(=O)CCCCC[C@@H](C(=O)Nc1cnc2ccccc2c1)N(C(=O)O)c1ccccc1
InChIInChI=1S/C25H27N3O4/c1-18(29)10-4-2-7-15-23(28(25(31)32)21-12-5-3-6-13-21)24(30)27-20-16-19-11-8-9-14-22(19)26-17-20/h3,5-6,8-9,11-14,16-17,23H,2,4,7,10,15H2,1H3,(H,27,30)(H,31,32)/t23-/m0/s1
InChIKeyNOEWRNROVUGPOU-QHCPKHFHSA-N
XLogP5.27
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-(2-piperidin-1-ylethyl)carbamic acid
CID 69319642
N'-hydroxy-2-methyl-N-quinolin-3-yloctanediamide
CID 142680437
(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide
CID 10002169
2-chloro-N-quinolin-3-ylpropanamide
CID 43346759
1-methyl-1-phenyl-3-quinolin-3-ylurea
CID 886905
2-[methyl(quinolin-3-ylcarbamoyl)amino]acetic acid
CID 55115598
2-amino-2-phenyl-N-quinolin-3-ylacetamide
CID 43704715
(7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid
CID 58840912
4-oxo-4-(quinolin-3-ylamino)butanoic acid
CID 861757
(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11705292
3-(dipropylamino)-N-quinolin-3-ylbenzamide
CID 66815676
methyl N-quinolin-3-ylcarbamate
CID 19697860

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-phenylcarbamic acid?
The IUPAC name of [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-phenylcarbamic acid (CID 69322143) is [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-phenylcarbamic acid.
What is the SMILES notation for [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-phenylcarbamic acid?
The canonical SMILES for [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-phenylcarbamic acid is CC(=O)CCCCC[C@@H](C(=O)Nc1cnc2ccccc2c1)N(C(=O)O)c1ccccc1.
What is the InChIKey of [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-phenylcarbamic acid?
The InChIKey is NOEWRNROVUGPOU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-18(29)10-4-2-7-15-23(28(25(31)32)21-12-5-3-6-13-21)24(30)27-20-16-19-11-8-9-14-22(19)26-17-20/h3,5-6,8-9,11-14,16-17,23H,2,4,7,10,15H2,1H3,(H,27,30)(H,31,32)/t23-/m0/s1.
What are the key properties of [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-phenylcarbamic acid?
[(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-phenylcarbamic acid has a molecular weight of 433.51 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-phenylcarbamic acid is sourced from PubChem (CID 69322143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).