(1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C30H26N2O5 — CID 98195472

IUPAC(1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1OC
InChIInChI=1S/C30H26N2O5/c1-17-8-11-20(12-9-17)32-29(34)24-25(30(32)35)27(28(33)19-10-13-22(36-2)23(16-19)37-3)31-15-14-18-6-4-5-7-21(18)26(24)31/h4-16,24-27H,1-3H3/t24-,25-,26+,27+/m1/s1
InChIKeyOVMJXVKKJLYODX-XDZXDJIYSA-N
MW494.55 g/mol
LogP4.41
Rot. Bonds5

About (1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 98195472) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is (1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID98195472
Molecular FormulaC30H26N2O5
Molecular Weight494.55 g/mol
Exact Mass494.18
IUPAC Name(1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1OC
InChIInChI=1S/C30H26N2O5/c1-17-8-11-20(12-9-17)32-29(34)24-25(30(32)35)27(28(33)19-10-13-22(36-2)23(16-19)37-3)31-15-14-18-6-4-5-7-21(18)26(24)31/h4-16,24-27H,1-3H3/t24-,25-,26+,27+/m1/s1
InChIKeyOVMJXVKKJLYODX-XDZXDJIYSA-N
XLogP4.41
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,11S,12R,16R)-14-(4-chlorophenyl)-11-(3,4-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124798681
14-(1,3-benzodioxol-5-yl)-11-(3,4-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3324810
(1S,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(4-bromophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98457255
(1R,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(4-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100867154
(1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98450923
(1S,11R,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98455982
(1S,11S,12R,16S)-14-(4-acetylphenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6356275
(1S,11S,12S,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98325113
(1S,11R,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(3-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 1399756
(1S,11R,12S,16S)-14-(4-bromophenyl)-11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98453750
N-(5-chloro-2-methoxyphenyl)-14-(4-methylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 4041391
[4-[(1S,11S,12S,16S)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate
CID 41020490

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 98195472) is (1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.
What is the SMILES notation for (1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1OC.
What is the InChIKey of (1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is OVMJXVKKJLYODX-XDZXDJIYSA-N. The full InChI is InChI=1S/C30H26N2O5/c1-17-8-11-20(12-9-17)32-29(34)24-25(30(32)35)27(28(33)19-10-13-22(36-2)23(16-19)37-3)31-15-14-18-6-4-5-7-21(18)26(24)31/h4-16,24-27H,1-3H3/t24-,25-,26+,27+/m1/s1.
What are the key properties of (1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 494.55 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12R,16R)-11-(3,4-dimethoxybenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 98195472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).