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]-N-phenylpropanamide

C26H27N5O3S — CID 5191568

IUPAC2-[[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]-N-phenylpropanamide
SMILESCOc1ccc(-c2nc3c(c4nnc(SC(C)C(=O)Nc5ccccc5)n24)COC(C)(C)C3)cc1
InChIInChI=1S/C26H27N5O3S/c1-16(24(32)27-18-8-6-5-7-9-18)35-25-30-29-23-20-15-34-26(2,3)14-21(20)28-22(31(23)25)17-10-12-19(33-4)13-11-17/h5-13,16H,14-15H2,1-4H3,(H,27,32)
InChIKeyQQJQGIKESWOAHO-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.77
Rot. Bonds6

About 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]-N-phenylpropanamide

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]-N-phenylpropanamide (PubChem CID 5191568) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 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]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[[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]-N-phenylpropanamide
PubChem CID5191568
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name2-[[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]-N-phenylpropanamide
SMILESCOc1ccc(-c2nc3c(c4nnc(SC(C)C(=O)Nc5ccccc5)n24)COC(C)(C)C3)cc1
InChIInChI=1S/C26H27N5O3S/c1-16(24(32)27-18-8-6-5-7-9-18)35-25-30-29-23-20-15-34-26(2,3)14-21(20)28-22(31(23)25)17-10-12-19(33-4)13-11-17/h5-13,16H,14-15H2,1-4H3,(H,27,32)
InChIKeyQQJQGIKESWOAHO-UHFFFAOYSA-N
XLogP4.77
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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]-N-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-phenylpropanamide?
The IUPAC name of 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]-N-phenylpropanamide (CID 5191568) is 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]-N-phenylpropanamide.
What is the SMILES notation for 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]-N-phenylpropanamide?
The canonical SMILES for 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]-N-phenylpropanamide is COc1ccc(-c2nc3c(c4nnc(SC(C)C(=O)Nc5ccccc5)n24)COC(C)(C)C3)cc1.
What is the InChIKey of 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]-N-phenylpropanamide?
The InChIKey is QQJQGIKESWOAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-16(24(32)27-18-8-6-5-7-9-18)35-25-30-29-23-20-15-34-26(2,3)14-21(20)28-22(31(23)25)17-10-12-19(33-4)13-11-17/h5-13,16H,14-15H2,1-4H3,(H,27,32).
What are the key properties of 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]-N-phenylpropanamide?
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]-N-phenylpropanamide has a molecular weight of 489.60 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-phenylpropanamide is sourced from PubChem (CID 5191568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).