(4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate

C27H35N3O5 — CID 169192173

IUPAC(4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC[C@@H]3C(=CCn4c(=O)n(-c5ccccc5)c(=O)n43)CC[C@@H]12.CCC.O
InChIInChI=1S/C24H25N3O4.C3H8.H2O/c1-15-8-11-20-17(9-10-19-16(2)22(28)31-21(19)14-15)12-13-25-23(29)26(24(30)27(20)25)18-6-4-3-5-7-18;1-3-2;/h3-7,12,14,19-21H,2,8-11,13H2,1H3;3H2,1-2H3;1H2/b15-14+;;/t19-,20+,21+;;/m0../s1
InChIKeyBQRYVYVEYQBEAO-QSRZKWTNSA-N
MW481.59 g/mol
LogP3.49
Rot. Bonds1

About (4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate

(4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate (PubChem CID 169192173) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is (4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate.

Molecular Properties

Compound Name(4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate
PubChem CID169192173
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name(4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC[C@@H]3C(=CCn4c(=O)n(-c5ccccc5)c(=O)n43)CC[C@@H]12.CCC.O
InChIInChI=1S/C24H25N3O4.C3H8.H2O/c1-15-8-11-20-17(9-10-19-16(2)22(28)31-21(19)14-15)12-13-25-23(29)26(24(30)27(20)25)18-6-4-3-5-7-18;1-3-2;/h3-7,12,14,19-21H,2,8-11,13H2,1H3;3H2,1-2H3;1H2/b15-14+;;/t19-,20+,21+;;/m0../s1
InChIKeyBQRYVYVEYQBEAO-QSRZKWTNSA-N
XLogP3.49
TPSA106.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate with MolForge

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Related Compounds

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(6E,10E,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
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CID 123547442
(3aR,6E,8S,10E)-8-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
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CID 15602592
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(3aS,6Z,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
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CID 167538122
(10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione
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methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate?
The IUPAC name of (4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate (CID 169192173) is (4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate.
What is the SMILES notation for (4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate?
The canonical SMILES for (4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate is C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@@H]3C(=CCn4c(=O)n(-c5ccccc5)c(=O)n43)CC[C@@H]12.CCC.O.
What is the InChIKey of (4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate?
The InChIKey is BQRYVYVEYQBEAO-QSRZKWTNSA-N. The full InChI is InChI=1S/C24H25N3O4.C3H8.H2O/c1-15-8-11-20-17(9-10-19-16(2)22(28)31-21(19)14-15)12-13-25-23(29)26(24(30)27(20)25)18-6-4-3-5-7-18;1-3-2;/h3-7,12,14,19-21H,2,8-11,13H2,1H3;3H2,1-2H3;1H2/b15-14+;;/t19-,20+,21+;;/m0../s1.
What are the key properties of (4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate?
(4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate has a molecular weight of 481.59 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate is sourced from PubChem (CID 169192173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).