cyclopropane;N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]formamide

C25H33N3O2S — CID 171556174

IUPACcyclopropane;N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]formamide
SMILESC/C=C(C(\C)=C/C(=C/CC)C(O)CSC)/c1cc2cnc(NC=O)cc2cn1.C1CC1
InChIInChI=1S/C22H27N3O2S.C3H6/c1-5-7-16(21(27)13-28-4)8-15(3)19(6-2)20-9-17-12-24-22(25-14-26)10-18(17)11-23-20;1-2-3-1/h6-12,14,21,27H,5,13H2,1-4H3,(H,24,25,26);1-3H2/b15-8-,16-7-,19-6+;
InChIKeyANGGIGGASWHVDK-SBNVQEESSA-N
MW439.63 g/mol
LogP5.78
Rot. Bonds9

About cyclopropane;N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]formamide

cyclopropane;N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]formamide (PubChem CID 171556174) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is cyclopropane;N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]formamide.

Molecular Properties

Compound Namecyclopropane;N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]formamide
PubChem CID171556174
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC Namecyclopropane;N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]formamide
SMILESC/C=C(C(\C)=C/C(=C/CC)C(O)CSC)/c1cc2cnc(NC=O)cc2cn1.C1CC1
InChIInChI=1S/C22H27N3O2S.C3H6/c1-5-7-16(21(27)13-28-4)8-15(3)19(6-2)20-9-17-12-24-22(25-14-26)10-18(17)11-23-20;1-2-3-1/h6-12,14,21,27H,5,13H2,1-4H3,(H,24,25,26);1-3H2/b15-8-,16-7-,19-6+;
InChIKeyANGGIGGASWHVDK-SBNVQEESSA-N
XLogP5.78
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
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)-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
(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-[7-[(2E,4Z,6Z)-4,7-dimethyl-6-propanoylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]-3-ethylurea
CID 171555065
cyclopropane;N-[7-[4-methyl-2-(2-methylsulfanylethyl)-1,2-dihydropyridin-5-yl]-2,6-naphthyridin-3-yl]formamide
CID 171555568
N-[6-cyano-7-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]isoquinolin-3-yl]formamide
CID 171555681
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-(6-bromo-7-methylisoquinolin-3-yl)formamide
CID 163277837

Frequently Asked Questions

What is the IUPAC name of cyclopropane;N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]formamide?
The IUPAC name of cyclopropane;N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]formamide (CID 171556174) is cyclopropane;N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]formamide.
What is the SMILES notation for cyclopropane;N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]formamide?
The canonical SMILES for cyclopropane;N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]formamide is C/C=C(C(\C)=C/C(=C/CC)C(O)CSC)/c1cc2cnc(NC=O)cc2cn1.C1CC1.
What is the InChIKey of cyclopropane;N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]formamide?
The InChIKey is ANGGIGGASWHVDK-SBNVQEESSA-N. The full InChI is InChI=1S/C22H27N3O2S.C3H6/c1-5-7-16(21(27)13-28-4)8-15(3)19(6-2)20-9-17-12-24-22(25-14-26)10-18(17)11-23-20;1-2-3-1/h6-12,14,21,27H,5,13H2,1-4H3,(H,24,25,26);1-3H2/b15-8-,16-7-,19-6+;.
What are the key properties of cyclopropane;N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]formamide?
cyclopropane;N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]formamide has a molecular weight of 439.63 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]formamide is sourced from PubChem (CID 171556174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).