7-(3-methyl-4-pyridin-3-yloxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H27N7O4S — CID 70988171

About 7-(3-methyl-4-pyridin-3-yloxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(3-methyl-4-pyridin-3-yloxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 70988171) has the molecular formula C31H27N7O4S and a molecular weight of 593.67 g/mol. Its IUPAC name is 7-(3-methyl-4-pyridin-3-yloxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-(3-methyl-4-pyridin-3-yloxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 70988171
• Molecular Formula: C31H27N7O4S
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.18
• IUPAC Name: 7-(3-methyl-4-pyridin-3-yloxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(N2C(=O)Nc3c(C(=O)Nc4ccc(CN5CCOCC5)cc4)sc4ncnc2c34)ccc1Oc1cccnc1
• InChI: InChI=1S/C31H27N7O4S/c1-19-15-22(8-9-24(19)42-23-3-2-10-32-16-23)38-28-25-26(36-31(38)40)27(43-30(25)34-18-33-28)29(39)35-21-6-4-20(5-7-21)17-37-11-13-41-14-12-37/h2-10,15-16,18H,11-14,17H2,1H3,(H,35,39)(H,36,40)
• InChIKey: VKTUZVDIBFKHFJ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(3-methyl-4-pyridin-3-yloxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-(3-methyl-4-pyridin-3-yloxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 70988171) is 7-(3-methyl-4-pyridin-3-yloxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-(3-methyl-4-pyridin-3-yloxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-(3-methyl-4-pyridin-3-yloxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(N2C(=O)Nc3c(C(=O)Nc4ccc(CN5CCOCC5)cc4)sc4ncnc2c34)ccc1Oc1cccnc1.

What is the InChIKey of 7-(3-methyl-4-pyridin-3-yloxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is VKTUZVDIBFKHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O4S/c1-19-15-22(8-9-24(19)42-23-3-2-10-32-16-23)38-28-25-26(36-31(38)40)27(43-30(25)34-18-33-28)29(39)35-21-6-4-20(5-7-21)17-37-11-13-41-14-12-37/h2-10,15-16,18H,11-14,17H2,1H3,(H,35,39)(H,36,40).

What are the key properties of 7-(3-methyl-4-pyridin-3-yloxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-(3-methyl-4-pyridin-3-yloxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 593.67 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-methyl-4-pyridin-3-yloxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 70988171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).