(5Z,6Z,8E)-5-butan-2-ylidene-8-(7-chloro-1-methyl-2,6-naphthyridin-3-yl)-7-methyldeca-6,8-dien-4-one

C24H29ClN2O — CID 171555089

IUPAC(5Z,6Z,8E)-5-butan-2-ylidene-8-(7-chloro-1-methyl-2,6-naphthyridin-3-yl)-7-methyldeca-6,8-dien-4-one
SMILESC/C=C(C(\C)=C/C(C(=O)CCC)=C(\C)CC)/c1cc2cnc(Cl)cc2c(C)n1
InChIInChI=1S/C24H29ClN2O/c1-7-10-23(28)20(15(4)8-2)11-16(5)19(9-3)22-12-18-14-26-24(25)13-21(18)17(6)27-22/h9,11-14H,7-8,10H2,1-6H3/b16-11-,19-9+,20-15-
InChIKeyXCOYHRNEDAFDJC-HICIOPSESA-N
MW396.96 g/mol
LogP7.04
Rot. Bonds7

About (5Z,6Z,8E)-5-butan-2-ylidene-8-(7-chloro-1-methyl-2,6-naphthyridin-3-yl)-7-methyldeca-6,8-dien-4-one

(5Z,6Z,8E)-5-butan-2-ylidene-8-(7-chloro-1-methyl-2,6-naphthyridin-3-yl)-7-methyldeca-6,8-dien-4-one (PubChem CID 171555089) has the molecular formula C24H29ClN2O and a molecular weight of 396.96 g/mol. Its IUPAC name is (5Z,6Z,8E)-5-butan-2-ylidene-8-(7-chloro-1-methyl-2,6-naphthyridin-3-yl)-7-methyldeca-6,8-dien-4-one.

Molecular Properties

Compound Name(5Z,6Z,8E)-5-butan-2-ylidene-8-(7-chloro-1-methyl-2,6-naphthyridin-3-yl)-7-methyldeca-6,8-dien-4-one
PubChem CID171555089
Molecular FormulaC24H29ClN2O
Molecular Weight396.96 g/mol
Exact Mass396.20
IUPAC Name(5Z,6Z,8E)-5-butan-2-ylidene-8-(7-chloro-1-methyl-2,6-naphthyridin-3-yl)-7-methyldeca-6,8-dien-4-one
SMILESC/C=C(C(\C)=C/C(C(=O)CCC)=C(\C)CC)/c1cc2cnc(Cl)cc2c(C)n1
InChIInChI=1S/C24H29ClN2O/c1-7-10-23(28)20(15(4)8-2)11-16(5)19(9-3)22-12-18-14-26-24(25)13-21(18)17(6)27-22/h9,11-14H,7-8,10H2,1-6H3/b16-11-,19-9+,20-15-
InChIKeyXCOYHRNEDAFDJC-HICIOPSESA-N
XLogP7.04
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[7-[(2E,4Z,6Z)-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]-3-ethylurea
CID 171555065
(3Z,4Z,6E,7E,8E)-3-butan-2-ylidene-7-[(6-chloro-4-methyl-3-pyridinyl)methylidene]-6-ethylidene-5-methylundeca-4,8-dien-2-one
CID 171555927
N-[5-cyclopropyl-7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenedeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide;ethane
CID 171556014
N-[7-[(2E,4Z)-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]formamide
CID 171555060
N-[7-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide
CID 171555303
1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one
CID 170702285
7-bromo-3-chloro-5-nitroisoquinolin-6-ol
CID 170968104
7-chloro-3-(3,5-dimethoxyphenyl)-1-methyl-2,6-naphthyridine
CID 142754785
N-[3-[(2E,4Z,6Z)-6-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4,7-dimethylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]formamide
CID 171556367
butane;ethane;1-ethyl-3-[7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]urea
CID 171556238
N-[7-[(E)-4-[(E)-3-methyloct-3-en-4-yl]iminopent-2-en-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide
CID 171556154
1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone
CID 138108793

Frequently Asked Questions

What is the IUPAC name of (5Z,6Z,8E)-5-butan-2-ylidene-8-(7-chloro-1-methyl-2,6-naphthyridin-3-yl)-7-methyldeca-6,8-dien-4-one?
The IUPAC name of (5Z,6Z,8E)-5-butan-2-ylidene-8-(7-chloro-1-methyl-2,6-naphthyridin-3-yl)-7-methyldeca-6,8-dien-4-one (CID 171555089) is (5Z,6Z,8E)-5-butan-2-ylidene-8-(7-chloro-1-methyl-2,6-naphthyridin-3-yl)-7-methyldeca-6,8-dien-4-one.
What is the SMILES notation for (5Z,6Z,8E)-5-butan-2-ylidene-8-(7-chloro-1-methyl-2,6-naphthyridin-3-yl)-7-methyldeca-6,8-dien-4-one?
The canonical SMILES for (5Z,6Z,8E)-5-butan-2-ylidene-8-(7-chloro-1-methyl-2,6-naphthyridin-3-yl)-7-methyldeca-6,8-dien-4-one is C/C=C(C(\C)=C/C(C(=O)CCC)=C(\C)CC)/c1cc2cnc(Cl)cc2c(C)n1.
What is the InChIKey of (5Z,6Z,8E)-5-butan-2-ylidene-8-(7-chloro-1-methyl-2,6-naphthyridin-3-yl)-7-methyldeca-6,8-dien-4-one?
The InChIKey is XCOYHRNEDAFDJC-HICIOPSESA-N. The full InChI is InChI=1S/C24H29ClN2O/c1-7-10-23(28)20(15(4)8-2)11-16(5)19(9-3)22-12-18-14-26-24(25)13-21(18)17(6)27-22/h9,11-14H,7-8,10H2,1-6H3/b16-11-,19-9+,20-15-.
What are the key properties of (5Z,6Z,8E)-5-butan-2-ylidene-8-(7-chloro-1-methyl-2,6-naphthyridin-3-yl)-7-methyldeca-6,8-dien-4-one?
(5Z,6Z,8E)-5-butan-2-ylidene-8-(7-chloro-1-methyl-2,6-naphthyridin-3-yl)-7-methyldeca-6,8-dien-4-one has a molecular weight of 396.96 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6Z,8E)-5-butan-2-ylidene-8-(7-chloro-1-methyl-2,6-naphthyridin-3-yl)-7-methyldeca-6,8-dien-4-one is sourced from PubChem (CID 171555089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).