(1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide

C22H28N3O5P — CID 130276740

IUPAC(1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide
SMILESC/C=C\C=C(/C)CNC(=O)c1cn2c(c(OP)c1=O)C(=O)N1C3CCC[C@H]3CO[C@@H]1C2
InChIInChI=1S/C22H28N3O5P/c1-3-4-6-13(2)9-23-21(27)15-10-24-11-17-25(16-8-5-7-14(16)12-29-17)22(28)18(24)20(30-31)19(15)26/h3-4,6,10,14,16-17H,5,7-9,11-12,31H2,1-2H3,(H,23,27)/b4-3-,13-6+/t14-,16?,17+/m0/s1
InChIKeyINKMLPFHGKTLSY-JWNIGVJUSA-N
MW445.46 g/mol
LogP2.25
Rot. Bonds5

About (1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide

(1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide (PubChem CID 130276740) has the molecular formula C22H28N3O5P and a molecular weight of 445.46 g/mol. Its IUPAC name is (1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide.

Molecular Properties

Compound Name(1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide
PubChem CID130276740
Molecular FormulaC22H28N3O5P
Molecular Weight445.46 g/mol
Exact Mass445.18
IUPAC Name(1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide
SMILESC/C=C\C=C(/C)CNC(=O)c1cn2c(c(OP)c1=O)C(=O)N1C3CCC[C@H]3CO[C@@H]1C2
InChIInChI=1S/C22H28N3O5P/c1-3-4-6-13(2)9-23-21(27)15-10-24-11-17-25(16-8-5-7-14(16)12-29-17)22(28)18(24)20(30-31)19(15)26/h3-4,6,10,14,16-17H,5,7-9,11-12,31H2,1-2H3,(H,23,27)/b4-3-,13-6+/t14-,16?,17+/m0/s1
InChIKeyINKMLPFHGKTLSY-JWNIGVJUSA-N
XLogP2.25
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide
CID 126542296
(10R,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide
CID 129153403
(10S,15S)-N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide
CID 130272555
(3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium
CID 161432776
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-(hydroxymethoxy)-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 70928884
(3R,7R)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 161232602
(3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane
CID 161232599
(10S,16S)-N-[(2E,4Z)-2-ethenylhepta-2,4,6-trienyl]-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 129153400
(3S,7R)-N-(cyclohexylmethyl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 118592022
(3S)-N-[(2,4-difluorophenyl)methyl]-6-methyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67977420
(7R)-N-[(2,4-difluorophenyl)methyl]-11-ethoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 144892111
(2S,7R,10R)-14-[3-(2,4-difluorophenyl)propanoyl]-16-hydroxy-9-oxa-1,12-diazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione
CID 148937723

Frequently Asked Questions

What is the IUPAC name of (1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide?
The IUPAC name of (1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide (CID 130276740) is (1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide.
What is the SMILES notation for (1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide?
The canonical SMILES for (1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide is C/C=C\C=C(/C)CNC(=O)c1cn2c(c(OP)c1=O)C(=O)N1C3CCC[C@H]3CO[C@@H]1C2.
What is the InChIKey of (1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide?
The InChIKey is INKMLPFHGKTLSY-JWNIGVJUSA-N. The full InChI is InChI=1S/C22H28N3O5P/c1-3-4-6-13(2)9-23-21(27)15-10-24-11-17-25(16-8-5-7-14(16)12-29-17)22(28)18(24)20(30-31)19(15)26/h3-4,6,10,14,16-17H,5,7-9,11-12,31H2,1-2H3,(H,23,27)/b4-3-,13-6+/t14-,16?,17+/m0/s1.
What are the key properties of (1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide?
(1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide has a molecular weight of 445.46 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide is sourced from PubChem (CID 130276740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).