N-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide

C36H33N5O4 — CID 57164625

IUPACN-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide
SMILESNC(N)C(C(=O)CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2cccnc12)C(=O)C(c1ccccc1)c1ccccn1
InChIInChI=1S/C36H33N5O4/c37-35(38)32(34(44)31(24-13-5-2-6-14-24)27-18-7-8-19-39-27)30(43)22-29(42)28(21-23-11-3-1-4-12-23)41-36(45)26-17-9-15-25-16-10-20-40-33(25)26/h1-20,28,31-32,35H,21-22,37-38H2,(H,41,45)/t28-,31?,32?/m0/s1
InChIKeyLZMYJAGLGHHRLU-QPTSNOEKSA-N
MW599.69 g/mol
LogP3.76
Rot. Bonds13

About N-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide

N-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide (PubChem CID 57164625) has the molecular formula C36H33N5O4 and a molecular weight of 599.69 g/mol. Its IUPAC name is N-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide
PubChem CID57164625
Molecular FormulaC36H33N5O4
Molecular Weight599.69 g/mol
Exact Mass599.25
IUPAC NameN-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide
SMILESNC(N)C(C(=O)CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2cccnc12)C(=O)C(c1ccccc1)c1ccccn1
InChIInChI=1S/C36H33N5O4/c37-35(38)32(34(44)31(24-13-5-2-6-14-24)27-18-7-8-19-39-27)30(43)22-29(42)28(21-23-11-3-1-4-12-23)41-36(45)26-17-9-15-25-16-10-20-40-33(25)26/h1-20,28,31-32,35H,21-22,37-38H2,(H,41,45)/t28-,31?,32?/m0/s1
InChIKeyLZMYJAGLGHHRLU-QPTSNOEKSA-N
XLogP3.76
TPSA158.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]quinoline-8-carboxamide
CID 155519459
N-(1-phenylethyl)quinoline-8-carboxamide
CID 51180563
2-(quinoline-8-carbonylamino)-3-[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
CID 10116501
quinolin-8-yl 3-phenyl-2-[(2-phenylacetyl)amino]propanoate
CID 155665107
N-(2-amino-1-cyclopropylethyl)quinoline-8-carboxamide;dihydrochloride
CID 119615422
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-4-(quinolin-8-yloxymethyl)benzamide
CID 5000225
2-phenyl-1-quinolin-8-ylethanone
CID 10999362
3-methoxy-4-(quinoline-8-carbonylamino)butanoic acid
CID 103152748
N-(4-bromobutan-2-yl)quinoline-8-carboxamide
CID 83178653
N-(2-phenylpyrimidin-5-yl)quinoline-8-carboxamide
CID 134009435
N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]quinoline-8-carboxamide
CID 136581170
N-[4-(1,3-benzothiazol-4-yl)-3-oxo-1-phenylbutan-2-yl]benzamide
CID 147508391

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide?
The IUPAC name of N-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide (CID 57164625) is N-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide.
What is the SMILES notation for N-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide?
The canonical SMILES for N-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide is NC(N)C(C(=O)CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2cccnc12)C(=O)C(c1ccccc1)c1ccccn1.
What is the InChIKey of N-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide?
The InChIKey is LZMYJAGLGHHRLU-QPTSNOEKSA-N. The full InChI is InChI=1S/C36H33N5O4/c37-35(38)32(34(44)31(24-13-5-2-6-14-24)27-18-7-8-19-39-27)30(43)22-29(42)28(21-23-11-3-1-4-12-23)41-36(45)26-17-9-15-25-16-10-20-40-33(25)26/h1-20,28,31-32,35H,21-22,37-38H2,(H,41,45)/t28-,31?,32?/m0/s1.
What are the key properties of N-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide?
N-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide has a molecular weight of 599.69 g/mol, XLogP of 3.76, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-(diaminomethyl)-3,5,7-trioxo-1,8-diphenyl-8-pyridin-2-yloctan-2-yl]quinoline-8-carboxamide is sourced from PubChem (CID 57164625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).