N-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]propanamide

C27H29N5O4S — CID 2969487

IUPACN-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nnc3c4c(nc(-c5ccc(OC)cc5)n23)CC(C)(C)OC4)cc1
InChIInChI=1S/C27H29N5O4S/c1-16(25(33)28-18-8-12-20(35-5)13-9-18)37-26-31-30-24-21-15-36-27(2,3)14-22(21)29-23(32(24)26)17-6-10-19(34-4)11-7-17/h6-13,16H,14-15H2,1-5H3,(H,28,33)
InChIKeyJPMQCWXRLKRTOL-UHFFFAOYSA-N
MW519.63 g/mol
LogP4.78
Rot. Bonds7

About N-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]propanamide

N-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]propanamide (PubChem CID 2969487) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]propanamide
PubChem CID2969487
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC NameN-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nnc3c4c(nc(-c5ccc(OC)cc5)n23)CC(C)(C)OC4)cc1
InChIInChI=1S/C27H29N5O4S/c1-16(25(33)28-18-8-12-20(35-5)13-9-18)37-26-31-30-24-21-15-36-27(2,3)14-22(21)29-23(32(24)26)17-6-10-19(34-4)11-7-17/h6-13,16H,14-15H2,1-5H3,(H,28,33)
InChIKeyJPMQCWXRLKRTOL-UHFFFAOYSA-N
XLogP4.78
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]propanamide with MolForge

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Related Compounds

2-(7,7-Dimethyl-4-phenyl-6,9-dihydro-7H-8-oxa-1,2,3a,5-tetraaza-cyclopenta[a]naphthalen-3-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 4323286
2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thio]-N-(3-methoxyphenyl)acetamide
CID 1434102
2-({5,7-Dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 2302373
2-({6-Benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 4072423
N-(3-methoxyphenyl)-2-({2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)butanamide
CID 4155718
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 4609317
N-(2-Methoxyphenyl)-2-{[1,2,4]triazolo[4,3-A]quinolin-1-ylsulfanyl}propanamide
CID 4641311
2-(4-Amino-7,7-dimethyl-7,8-dihydro-5H-6-oxa-1,3,9-triaza-anthracen-2-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 5133312
2-[4-(4-Methoxy-phenyl)-7,7-dimethyl-6,9-dihydro-7H-8-oxa-1,2,3a,5-tetraaza-cyclopenta[a]naphthalen-3-ylsulfanyl]-N-phenyl-propionamide
CID 5191568
N-(4-ethoxyphenyl)-3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 15990052
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}acetamide
CID 16821219
N-(2-Fluoro-phenyl)-2-(8-methoxy-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 24746887

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]propanamide (CID 2969487) is N-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]propanamide is COc1ccc(NC(=O)C(C)Sc2nnc3c4c(nc(-c5ccc(OC)cc5)n23)CC(C)(C)OC4)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]propanamide?
The InChIKey is JPMQCWXRLKRTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-16(25(33)28-18-8-12-20(35-5)13-9-18)37-26-31-30-24-21-15-36-27(2,3)14-22(21)29-23(32(24)26)17-6-10-19(34-4)11-7-17/h6-13,16H,14-15H2,1-5H3,(H,28,33).
What are the key properties of N-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]propanamide?
N-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]propanamide has a molecular weight of 519.63 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-11,11-dimethyl-12-oxa-3,4,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]propanamide is sourced from PubChem (CID 2969487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).