3-[(3-chloro-4-methoxyphenyl)methylamino]-N,N-dimethyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide

C25H25ClN6O2S — CID 10118290

About 3-[(3-chloro-4-methoxyphenyl)methylamino]-N,N-dimethyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide

3-[(3-chloro-4-methoxyphenyl)methylamino]-N,N-dimethyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide (PubChem CID 10118290) has the molecular formula C25H25ClN6O2S and a molecular weight of 509.04 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)methylamino]-N,N-dimethyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: 3-[(3-chloro-4-methoxyphenyl)methylamino]-N,N-dimethyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
• PubChem CID: 10118290
• Molecular Formula: C25H25ClN6O2S
• Molecular Weight: 509.04 g/mol
• Exact Mass: 508.14
• IUPAC Name: 3-[(3-chloro-4-methoxyphenyl)methylamino]-N,N-dimethyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
• SMILES: COc1ccc(CNc2nc(-c3cccnc3)nc3sc4c(c23)CCN(C(=O)N(C)C)C4)cc1Cl
• InChI: InChI=1S/C25H25ClN6O2S/c1-31(2)25(33)32-10-8-17-20(14-32)35-24-21(17)23(29-22(30-24)16-5-4-9-27-13-16)28-12-15-6-7-19(34-3)18(26)11-15/h4-7,9,11,13H,8,10,12,14H2,1-3H3,(H,28,29,30)
• InChIKey: HPQXRBYLQFMSAI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.04
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methylamino]-N,N-dimethyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?

The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methylamino]-N,N-dimethyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide (CID 10118290) is 3-[(3-chloro-4-methoxyphenyl)methylamino]-N,N-dimethyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide.

What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)methylamino]-N,N-dimethyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?

The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)methylamino]-N,N-dimethyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide is COc1ccc(CNc2nc(-c3cccnc3)nc3sc4c(c23)CCN(C(=O)N(C)C)C4)cc1Cl.

What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)methylamino]-N,N-dimethyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?

The InChIKey is HPQXRBYLQFMSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2S/c1-31(2)25(33)32-10-8-17-20(14-32)35-24-21(17)23(29-22(30-24)16-5-4-9-27-13-16)28-12-15-6-7-19(34-3)18(26)11-15/h4-7,9,11,13H,8,10,12,14H2,1-3H3,(H,28,29,30).

What are the key properties of 3-[(3-chloro-4-methoxyphenyl)methylamino]-N,N-dimethyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?

3-[(3-chloro-4-methoxyphenyl)methylamino]-N,N-dimethyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide has a molecular weight of 509.04 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chloro-4-methoxyphenyl)methylamino]-N,N-dimethyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide is sourced from PubChem (CID 10118290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).