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

C26H36N4O4 — CID 69319642

IUPAC[(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-(2-piperidin-1-ylethyl)carbamic acid
SMILESCC(=O)CCCCC[C@@H](C(=O)Nc1cnc2ccccc2c1)N(CCN1CCCCC1)C(=O)O
InChIInChI=1S/C26H36N4O4/c1-20(31)10-4-2-5-13-24(30(26(33)34)17-16-29-14-8-3-9-15-29)25(32)28-22-18-21-11-6-7-12-23(21)27-19-22/h6-7,11-12,18-19,24H,2-5,8-10,13-17H2,1H3,(H,28,32)(H,33,34)/t24-/m0/s1
InChIKeyXTKDDKMEXPRPHI-DEOSSOPVSA-N
MW468.60 g/mol
LogP4.55
Rot. Bonds12

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

[(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-(2-piperidin-1-ylethyl)carbamic acid (PubChem CID 69319642) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-(2-piperidin-1-ylethyl)carbamic acid.

Molecular Properties

Compound Name[(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-(2-piperidin-1-ylethyl)carbamic acid
PubChem CID69319642
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name[(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-(2-piperidin-1-ylethyl)carbamic acid
SMILESCC(=O)CCCCC[C@@H](C(=O)Nc1cnc2ccccc2c1)N(CCN1CCCCC1)C(=O)O
InChIInChI=1S/C26H36N4O4/c1-20(31)10-4-2-5-13-24(30(26(33)34)17-16-29-14-8-3-9-15-29)25(32)28-22-18-21-11-6-7-12-23(21)27-19-22/h6-7,11-12,18-19,24H,2-5,8-10,13-17H2,1H3,(H,28,32)(H,33,34)/t24-/m0/s1
InChIKeyXTKDDKMEXPRPHI-DEOSSOPVSA-N
XLogP4.55
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-phenylcarbamic acid
CID 69322143
N'-hydroxy-2-methyl-N-quinolin-3-yloctanediamide
CID 142680437
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide
CID 59367048
(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-N-quinolin-3-ylpentanamide
CID 10002169
2-[methyl(quinolin-3-ylcarbamoyl)amino]acetic acid
CID 55115598
2-chloro-N-quinolin-3-ylpropanamide
CID 43346759
(2S,4R)-1,4-dimethyl-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 59895265
1-(quinolin-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032131
1-methyl-N-quinolin-3-ylcyclohexane-1-carboxamide
CID 11579880
2-amino-2-(1-methylpyrazol-4-yl)-N-quinolin-3-ylacetamide
CID 115289913
(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11705292
5-[4-(3-cyanophenyl)piperazin-1-yl]-N-quinolin-3-ylpentanamide
CID 162787940

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-(2-piperidin-1-ylethyl)carbamic acid?
The IUPAC name of [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-(2-piperidin-1-ylethyl)carbamic acid (CID 69319642) is [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-(2-piperidin-1-ylethyl)carbamic acid.
What is the SMILES notation for [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-(2-piperidin-1-ylethyl)carbamic acid?
The canonical SMILES for [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-(2-piperidin-1-ylethyl)carbamic acid is CC(=O)CCCCC[C@@H](C(=O)Nc1cnc2ccccc2c1)N(CCN1CCCCC1)C(=O)O.
What is the InChIKey of [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-(2-piperidin-1-ylethyl)carbamic acid?
The InChIKey is XTKDDKMEXPRPHI-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-20(31)10-4-2-5-13-24(30(26(33)34)17-16-29-14-8-3-9-15-29)25(32)28-22-18-21-11-6-7-12-23(21)27-19-22/h6-7,11-12,18-19,24H,2-5,8-10,13-17H2,1H3,(H,28,32)(H,33,34)/t24-/m0/s1.
What are the key properties of [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-(2-piperidin-1-ylethyl)carbamic acid?
[(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-(2-piperidin-1-ylethyl)carbamic acid has a molecular weight of 468.60 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,8-dioxo-1-(quinolin-3-ylamino)nonan-2-yl]-(2-piperidin-1-ylethyl)carbamic acid is sourced from PubChem (CID 69319642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).