deca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide

C36H21N5O2 — CID 176528007

IUPACdeca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide
SMILESC=C=C=C=C=C=C.C=C=C=C=C=C=C=C=C=C.O=C(N/N=C/c1ccc2cccnc2c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H13N5O2.C10H4.C7H4/c25-18-14-5-1-2-6-15(14)22-17(23-18)19(26)24-21-11-12-7-8-13-4-3-9-20-16(13)10-12;1-3-5-7-9-10-8-6-4-2;1-3-5-7-6-4-2/h1-11H,(H,24,26)(H,22,23,25);1-2H2;1-2H2/b21-11+;;
InChIKeyOUCPAHZFPONICU-JVCHBHOBSA-N
MW555.60 g/mol
LogP5.86
Rot. Bonds3

About deca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide

deca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide (PubChem CID 176528007) has the molecular formula C36H21N5O2 and a molecular weight of 555.60 g/mol. Its IUPAC name is deca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound Namedeca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide
PubChem CID176528007
Molecular FormulaC36H21N5O2
Molecular Weight555.60 g/mol
Exact Mass555.17
IUPAC Namedeca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide
SMILESC=C=C=C=C=C=C.C=C=C=C=C=C=C=C=C=C.O=C(N/N=C/c1ccc2cccnc2c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H13N5O2.C10H4.C7H4/c25-18-14-5-1-2-6-15(14)22-17(23-18)19(26)24-21-11-12-7-8-13-4-3-9-20-16(13)10-12;1-3-5-7-9-10-8-6-4-2;1-3-5-7-6-4-2/h1-11H,(H,24,26)(H,22,23,25);1-2H2;1-2H2/b21-11+;;
InChIKeyOUCPAHZFPONICU-JVCHBHOBSA-N
XLogP5.86
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze deca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide with MolForge

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Related Compounds

N-(benzylideneamino)-4-oxo-3H-quinazoline-2-carboxamide
CID 135449642
N-[(E)-(4-fluorophenyl)methylideneamino]-4-oxo-3H-quinazoline-2-carboxamide
CID 135691087
4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]-3H-quinazoline-2-carboxamide
CID 135691092
2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile
CID 135420594
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-oxo-3H-quinazoline-2-carboxamide
CID 135788637
N-[(2,5-dichlorophenyl)methylideneamino]-4-oxo-3H-quinazoline-2-carboxamide
CID 135538489
N-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide
CID 135788542
N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135439186
N-[(Z)-naphthalen-2-ylmethylideneamino]-2-pyridin-3-ylquinoline-4-carboxamide
CID 9078505
N-[(Z)-(4-methylphenyl)methylideneamino]-4-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 136781521
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-pyridin-2-ylquinoline-4-carboxamide
CID 135730571
2-(quinoline-2-carbonyl)-3H-quinazolin-4-one
CID 137019869

Frequently Asked Questions

What is the IUPAC name of deca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide?
The IUPAC name of deca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide (CID 176528007) is deca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide.
What is the SMILES notation for deca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide?
The canonical SMILES for deca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide is C=C=C=C=C=C=C.C=C=C=C=C=C=C=C=C=C.O=C(N/N=C/c1ccc2cccnc2c1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of deca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide?
The InChIKey is OUCPAHZFPONICU-JVCHBHOBSA-N. The full InChI is InChI=1S/C19H13N5O2.C10H4.C7H4/c25-18-14-5-1-2-6-15(14)22-17(23-18)19(26)24-21-11-12-7-8-13-4-3-9-20-16(13)10-12;1-3-5-7-9-10-8-6-4-2;1-3-5-7-6-4-2/h1-11H,(H,24,26)(H,22,23,25);1-2H2;1-2H2/b21-11+;;.
What are the key properties of deca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide?
deca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for deca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 176528007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).