N-[7-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide

C25H31N3O2 — CID 171555303

IUPACN-[7-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide
SMILESC/C=C(C(\C)=C/C(=C(\C)CC)C1(O)CCC1)/c1cc2cnc(NC(C)=O)cc2cn1
InChIInChI=1S/C25H31N3O2/c1-6-16(3)22(25(30)9-8-10-25)11-17(4)21(7-2)23-12-19-15-27-24(28-18(5)29)13-20(19)14-26-23/h7,11-15,30H,6,8-10H2,1-5H3,(H,27,28,29)/b17-11-,21-7+,22-16-
InChIKeyGNNQPPHOAMVQCU-POQKVTPZSA-N
MW405.54 g/mol
LogP5.58
Rot. Bonds6

About N-[7-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide

N-[7-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide (PubChem CID 171555303) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[7-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide.

Molecular Properties

Compound NameN-[7-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide
PubChem CID171555303
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-[7-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide
SMILESC/C=C(C(\C)=C/C(=C(\C)CC)C1(O)CCC1)/c1cc2cnc(NC(C)=O)cc2cn1
InChIInChI=1S/C25H31N3O2/c1-6-16(3)22(25(30)9-8-10-25)11-17(4)21(7-2)23-12-19-15-27-24(28-18(5)29)13-20(19)14-26-23/h7,11-15,30H,6,8-10H2,1-5H3,(H,27,28,29)/b17-11-,21-7+,22-16-
InChIKeyGNNQPPHOAMVQCU-POQKVTPZSA-N
XLogP5.58
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
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)-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]formamide
CID 171555060
N-[7-[(2E,4Z)-7,8-dihydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide
CID 171555460
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
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
N-[7-[(E)-4-[(E)-3-methyloct-3-en-4-yl]iminopent-2-en-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide
CID 171556154
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-[5-cyclopropyl-7-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide
CID 171555854
(5Z,6Z,8E)-8-(7-amino-2,6-naphthyridin-3-yl)-5-butan-2-ylidene-7-methyldeca-6,8-dien-4-ol
CID 171555969
N-[7-[(Z,4Z)-4-butan-2-ylidene-5-hydroxy-2-methyloct-2-enimidoyl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide
CID 171555925
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

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide?
The IUPAC name of 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) is N-[7-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide.
What is the SMILES notation for N-[7-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide?
The canonical SMILES for N-[7-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide is C/C=C(C(\C)=C/C(=C(\C)CC)C1(O)CCC1)/c1cc2cnc(NC(C)=O)cc2cn1.
What is the InChIKey of N-[7-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide?
The InChIKey is GNNQPPHOAMVQCU-POQKVTPZSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-6-16(3)22(25(30)9-8-10-25)11-17(4)21(7-2)23-12-19-15-27-24(28-18(5)29)13-20(19)14-26-23/h7,11-15,30H,6,8-10H2,1-5H3,(H,27,28,29)/b17-11-,21-7+,22-16-.
What are the key properties of N-[7-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide?
N-[7-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide has a molecular weight of 405.54 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide is sourced from PubChem (CID 171555303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).