4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide

C36H38ClN5O2 — CID 175883569

About 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide

4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide (PubChem CID 175883569) has the molecular formula C36H38ClN5O2 and a molecular weight of 608.19 g/mol. Its IUPAC name is 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide.

Molecular Properties

• Compound Name: 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
• PubChem CID: 175883569
• Molecular Formula: C36H38ClN5O2
• Molecular Weight: 608.19 g/mol
• Exact Mass: 607.27
• IUPAC Name: 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
• SMILES: CC1(C)CCC(CN2CC=C(c3ccc(C(N)=O)c(N4CCOc5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C36H38ClN5O2/c1-36(2)13-9-27(30(21-36)24-3-6-28(37)7-4-24)22-41-15-11-23(12-16-41)25-5-8-29(33(38)43)31(19-25)42-17-18-44-35-32(42)20-26-10-14-39-34(26)40-35/h3-8,10-11,14,19-20H,9,12-13,15-18,21-22H2,1-2H3,(H2,38,43)(H,39,40)
• InChIKey: SEWRRNRDYXYOKA-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 87.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.19
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide?

The IUPAC name of 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide (CID 175883569) is 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide.

What is the SMILES notation for 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide?

The canonical SMILES for 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide is CC1(C)CCC(CN2CC=C(c3ccc(C(N)=O)c(N4CCOc5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide?

The InChIKey is SEWRRNRDYXYOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN5O2/c1-36(2)13-9-27(30(21-36)24-3-6-28(37)7-4-24)22-41-15-11-23(12-16-41)25-5-8-29(33(38)43)31(19-25)42-17-18-44-35-32(42)20-26-10-14-39-34(26)40-35/h3-8,10-11,14,19-20H,9,12-13,15-18,21-22H2,1-2H3,(H2,38,43)(H,39,40).

What are the key properties of 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide?

4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide has a molecular weight of 608.19 g/mol, XLogP of 7.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide is sourced from PubChem (CID 175883569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).