3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate

C43H43NO5 — CID 134939011

IUPAC3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate
SMILESCO[C@H](c1ccccc1)[C@H](C)/C=C/CC(=O)OCCCC12c3ccccc3C(c3ccccc31)C1C(=O)N(Cc3ccc(C)cc3)C(=O)C12
InChIInChI=1S/C43H43NO5/c1-28-21-23-30(24-22-28)27-44-41(46)38-37-32-16-7-9-18-34(32)43(39(38)42(44)47,35-19-10-8-17-33(35)37)25-12-26-49-36(45)20-11-13-29(2)40(48-3)31-14-5-4-6-15-31/h4-11,13-19,21-24,29,37-40H,12,20,25-27H2,1-3H3/b13-11+/t29-,37?,38?,39?,40+,43?/m1/s1
InChIKeyOOPOMDNGDIRIBJ-FQCVLCJLSA-N
MW653.82 g/mol
LogP7.83
Rot. Bonds12

About 3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate

3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate (PubChem CID 134939011) has the molecular formula C43H43NO5 and a molecular weight of 653.82 g/mol. Its IUPAC name is 3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate.

Molecular Properties

Compound Name3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate
PubChem CID134939011
Molecular FormulaC43H43NO5
Molecular Weight653.82 g/mol
Exact Mass653.31
IUPAC Name3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate
SMILESCO[C@H](c1ccccc1)[C@H](C)/C=C/CC(=O)OCCCC12c3ccccc3C(c3ccccc31)C1C(=O)N(Cc3ccc(C)cc3)C(=O)C12
InChIInChI=1S/C43H43NO5/c1-28-21-23-30(24-22-28)27-44-41(46)38-37-32-16-7-9-18-34(32)43(39(38)42(44)47,35-19-10-8-17-33(35)37)25-12-26-49-36(45)20-11-13-29(2)40(48-3)31-14-5-4-6-15-31/h4-11,13-19,21-24,29,37-40H,12,20,25-27H2,1-3H3/b13-11+/t29-,37?,38?,39?,40+,43?/m1/s1
InChIKeyOOPOMDNGDIRIBJ-FQCVLCJLSA-N
XLogP7.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.82
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate 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

Cambridge id 6957762
CID 2920657
2,2-Difluoropropyl 16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 167688526
16-Nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone
CID 163715577
[6-(1,3-Dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate
CID 134944232
Ethyl 4-[2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethylphenyl]benzoate
CID 134973839
ethyl (1R,8R,9S,12S,16S)-11-benzyl-10-oxo-8-phenyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5-triene-4-carboxylate
CID 139181104
ethyl 2-benzyl-3-oxo-4-phenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]isoindole-6-carboxylate
CID 139249397
Ethyl 2-benzyl-1,3-dioxo-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-6-carboxylate
CID 139249402
methyl (4R)-2-benzyl-1-oxo-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindole-6-carboxylate
CID 162400864
Benzhydryl 2-[2-(benzhydryloxy)-2-oxoethyl]-1,3-dioxo-5-isoindolinecarboxylate
CID 1739573
[5-Methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-(1-naphthalen-1-ylethyl)-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
CID 18474958
benzyl 6-[3-(1-adamantyl)-4-(N,N-dimethylcarbamoyl)phenyl]-2-naphthoate
CID 19429704

Frequently Asked Questions

What is the IUPAC name of 3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate?
The IUPAC name of 3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate (CID 134939011) is 3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate.
What is the SMILES notation for 3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate?
The canonical SMILES for 3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate is CO[C@H](c1ccccc1)[C@H](C)/C=C/CC(=O)OCCCC12c3ccccc3C(c3ccccc31)C1C(=O)N(Cc3ccc(C)cc3)C(=O)C12.
What is the InChIKey of 3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate?
The InChIKey is OOPOMDNGDIRIBJ-FQCVLCJLSA-N. The full InChI is InChI=1S/C43H43NO5/c1-28-21-23-30(24-22-28)27-44-41(46)38-37-32-16-7-9-18-34(32)43(39(38)42(44)47,35-19-10-8-17-33(35)37)25-12-26-49-36(45)20-11-13-29(2)40(48-3)31-14-5-4-6-15-31/h4-11,13-19,21-24,29,37-40H,12,20,25-27H2,1-3H3/b13-11+/t29-,37?,38?,39?,40+,43?/m1/s1.
What are the key properties of 3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate?
3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate has a molecular weight of 653.82 g/mol, XLogP of 7.83, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[17-[(4-methylphenyl)methyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]propyl (E,5R,6S)-6-methoxy-5-methyl-6-phenylhex-3-enoate is sourced from PubChem (CID 134939011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).