(1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C28H29N3O4 — CID 98046043

IUPAC(1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1Cc1ccccc1
InChIInChI=1S/C28H29N3O4/c1-17-13-14-21(18(2)15-17)29-26(32)23-24-20-11-8-12-22(34-4)25(20)35-28(23,3)31(27(33)30-24)16-19-9-6-5-7-10-19/h5-15,23-24H,16H2,1-4H3,(H,29,32)(H,30,33)/t23-,24+,28+/m1/s1
InChIKeyWIWJMLULNHEXMN-NYULUDCUSA-N
MW471.56 g/mol
LogP4.94
Rot. Bonds5

About (1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 98046043) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

Compound Name(1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID98046043
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name(1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1Cc1ccccc1
InChIInChI=1S/C28H29N3O4/c1-17-13-14-21(18(2)15-17)29-26(32)23-24-20-11-8-12-22(34-4)25(20)35-28(23,3)31(27(33)30-24)16-19-9-6-5-7-10-19/h5-15,23-24H,16H2,1-4H3,(H,29,32)(H,30,33)/t23-,24+,28+/m1/s1
InChIKeyWIWJMLULNHEXMN-NYULUDCUSA-N
XLogP4.94
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,9S,13S)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98197089
(1R,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98197088
(1S,9S,13R)-N-(2,4-dimethylphenyl)-10-(3,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 95796552
(1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98046023
(1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 124828584
(1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92694301
(1R,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 6591862
(1S,9S,13S)-N-(2,4-dimethylphenyl)-6-methoxy-10-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92959448
N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 71821228
(1S,9S,13R)-10-(4-bromophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045603
10-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 4075660
(1S,9R,13R)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045616

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The IUPAC name of (1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 98046043) is (1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.
What is the SMILES notation for (1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The canonical SMILES for (1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1Cc1ccccc1.
What is the InChIKey of (1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is WIWJMLULNHEXMN-NYULUDCUSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-17-13-14-21(18(2)15-17)29-26(32)23-24-20-11-8-12-22(34-4)25(20)35-28(23,3)31(27(33)30-24)16-19-9-6-5-7-10-19/h5-15,23-24H,16H2,1-4H3,(H,29,32)(H,30,33)/t23-,24+,28+/m1/s1.
What are the key properties of (1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
(1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 98046043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).