(13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione

C29H30N2O6 — CID 132918066

IUPAC(13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione
SMILESCOc1ccc(CC(=O)N2Cc3cc4c(cc3C35C=CC(=O)C[C@@H]3N(C(C)(C)C)C(=O)[C@@H]25)OCO4)cc1
InChIInChI=1S/C29H30N2O6/c1-28(2,3)31-24-13-19(32)9-10-29(24)21-14-23-22(36-16-37-23)12-18(21)15-30(26(29)27(31)34)25(33)11-17-5-7-20(35-4)8-6-17/h5-10,12,14,24,26H,11,13,15-16H2,1-4H3/t24-,26+,29?/m0/s1
InChIKeyWLGOSYLTFRJKKE-OFVILPMDSA-N
MW502.57 g/mol
LogP3.15
Rot. Bonds3

About (13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione

(13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione (PubChem CID 132918066) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is (13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione.

Molecular Properties

Compound Name(13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione
PubChem CID132918066
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name(13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione
SMILESCOc1ccc(CC(=O)N2Cc3cc4c(cc3C35C=CC(=O)C[C@@H]3N(C(C)(C)C)C(=O)[C@@H]25)OCO4)cc1
InChIInChI=1S/C29H30N2O6/c1-28(2,3)31-24-13-19(32)9-10-29(24)21-14-23-22(36-16-37-23)12-18(21)15-30(26(29)27(31)34)25(33)11-17-5-7-20(35-4)8-6-17/h5-10,12,14,24,26H,11,13,15-16H2,1-4H3/t24-,26+,29?/m0/s1
InChIKeyWLGOSYLTFRJKKE-OFVILPMDSA-N
XLogP3.15
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione with MolForge

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Related Compounds

2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone
CID 110727590
(13S,16S)-15-cyclohexyl-12-pentanoyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione
CID 132918072
2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone
CID 110647096
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46693300
N-(1,3-benzodioxol-5-yl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072318
[(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate
CID 22213266
3,3-dimethyl-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butan-1-one
CID 110727602
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 34475013
1-tert-butyl-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-one
CID 110867147
1-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-(4-methoxyphenyl)ethanone
CID 122345649
[(1S,13S,15R,18R)-15-[3-(3-hydroxybutanoyloxy)butanoyloxy]-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 3-hydroxybutanoate
CID 102321549
9-[2-(4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 134792842

Frequently Asked Questions

What is the IUPAC name of (13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione?
The IUPAC name of (13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione (CID 132918066) is (13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione.
What is the SMILES notation for (13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione?
The canonical SMILES for (13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione is COc1ccc(CC(=O)N2Cc3cc4c(cc3C35C=CC(=O)C[C@@H]3N(C(C)(C)C)C(=O)[C@@H]25)OCO4)cc1.
What is the InChIKey of (13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione?
The InChIKey is WLGOSYLTFRJKKE-OFVILPMDSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-28(2,3)31-24-13-19(32)9-10-29(24)21-14-23-22(36-16-37-23)12-18(21)15-30(26(29)27(31)34)25(33)11-17-5-7-20(35-4)8-6-17/h5-10,12,14,24,26H,11,13,15-16H2,1-4H3/t24-,26+,29?/m0/s1.
What are the key properties of (13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione?
(13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione has a molecular weight of 502.57 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,16S)-15-tert-butyl-12-[2-(4-methoxyphenyl)acetyl]-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene-14,18-dione is sourced from PubChem (CID 132918066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).