1-[7-[(2E,4Z,6Z)-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]-3-ethylurea

C25H32N4O2 — CID 171555065

IUPAC1-[7-[(2E,4Z,6Z)-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]-3-ethylurea
SMILESC/C=C(C(\C)=C/C(C(=O)CC)=C(\C)CC)/c1cc2cnc(NC(=O)NCC)cc2cn1
InChIInChI=1S/C25H32N4O2/c1-7-16(5)21(23(30)9-3)11-17(6)20(8-2)22-12-18-15-28-24(13-19(18)14-27-22)29-25(31)26-10-4/h8,11-15H,7,9-10H2,1-6H3,(H2,26,28,29,31)/b17-11-,20-8+,21-16-
InChIKeyNLCJBTDWFPNKEF-VXCZIQDFSA-N
MW420.56 g/mol
LogP5.83
Rot. Bonds8

About 1-[7-[(2E,4Z,6Z)-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]-3-ethylurea

1-[7-[(2E,4Z,6Z)-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]-3-ethylurea (PubChem CID 171555065) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[7-[(2E,4Z,6Z)-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[7-[(2E,4Z,6Z)-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]-3-ethylurea
PubChem CID171555065
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name1-[7-[(2E,4Z,6Z)-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]-3-ethylurea
SMILESC/C=C(C(\C)=C/C(C(=O)CC)=C(\C)CC)/c1cc2cnc(NC(=O)NCC)cc2cn1
InChIInChI=1S/C25H32N4O2/c1-7-16(5)21(23(30)9-3)11-17(6)20(8-2)22-12-18-15-28-24(13-19(18)14-27-22)29-25(31)26-10-4/h8,11-15H,7,9-10H2,1-6H3,(H2,26,28,29,31)/b17-11-,20-8+,21-16-
InChIKeyNLCJBTDWFPNKEF-VXCZIQDFSA-N
XLogP5.83
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide
CID 171555303
(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
N-[7-[(2E,4Z)-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]formamide
CID 171555060
1-ethyl-3-[3-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-1,6-naphthyridin-7-yl]urea
CID 171555402
N-[7-[(E)-4-[(E)-3-methyloct-3-en-4-yl]iminopent-2-en-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide
CID 171556154
N-[7-[(2E,4Z)-7,8-dihydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide
CID 171555460
bicyclo[1.1.1]pentane;ethane;N-[7-[(2E,4Z)-4-methylnona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 171555284
1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea
CID 67449451
2-fluoro-N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide
CID 171555953
(5Z,6Z,8E)-8-(7-amino-2,6-naphthyridin-3-yl)-5-butan-2-ylidene-7-methyldeca-6,8-dien-4-ol
CID 171555969
1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea
CID 67057414

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(2E,4Z,6Z)-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]-3-ethylurea?
The IUPAC name of 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) is 1-[7-[(2E,4Z,6Z)-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]-3-ethylurea.
What is the SMILES notation for 1-[7-[(2E,4Z,6Z)-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]-3-ethylurea?
The canonical SMILES for 1-[7-[(2E,4Z,6Z)-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]-3-ethylurea is C/C=C(C(\C)=C/C(C(=O)CC)=C(\C)CC)/c1cc2cnc(NC(=O)NCC)cc2cn1.
What is the InChIKey of 1-[7-[(2E,4Z,6Z)-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]-3-ethylurea?
The InChIKey is NLCJBTDWFPNKEF-VXCZIQDFSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-7-16(5)21(23(30)9-3)11-17(6)20(8-2)22-12-18-15-28-24(13-19(18)14-27-22)29-25(31)26-10-4/h8,11-15H,7,9-10H2,1-6H3,(H2,26,28,29,31)/b17-11-,20-8+,21-16-.
What are the key properties of 1-[7-[(2E,4Z,6Z)-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]-3-ethylurea?
1-[7-[(2E,4Z,6Z)-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]-3-ethylurea has a molecular weight of 420.56 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(2E,4Z,6Z)-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]-3-ethylurea is sourced from PubChem (CID 171555065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).