1-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2-methylpropan-2-amine

C34H34ClN3OS — CID 67883243

About 1-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2-methylpropan-2-amine

1-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2-methylpropan-2-amine (PubChem CID 67883243) has the molecular formula C34H34ClN3OS and a molecular weight of 568.19 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2-methylpropan-2-amine.

Molecular Properties

• Compound Name: 1-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2-methylpropan-2-amine
• PubChem CID: 67883243
• Molecular Formula: C34H34ClN3OS
• Molecular Weight: 568.19 g/mol
• Exact Mass: 567.21
• IUPAC Name: 1-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2-methylpropan-2-amine
• SMILES: CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)N)n3Cc2ccc(Cl)cc2)S1
• InChI: InChI=1S/C34H34ClN3OS/c1-22-17-28-31(39-21-27-14-11-25(19-37-27)24-7-5-4-6-8-24)16-15-29-32(28)33(40-22)30(18-34(2,3)36)38(29)20-23-9-12-26(35)13-10-23/h4-16,19,22H,17-18,20-21,36H2,1-3H3
• InChIKey: PONGGYSPWWVJFF-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 53.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.19
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2-methylpropan-2-amine?

The IUPAC name of 1-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2-methylpropan-2-amine (CID 67883243) is 1-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2-methylpropan-2-amine.

What is the SMILES notation for 1-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2-methylpropan-2-amine?

The canonical SMILES for 1-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2-methylpropan-2-amine is CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)N)n3Cc2ccc(Cl)cc2)S1.

What is the InChIKey of 1-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2-methylpropan-2-amine?

The InChIKey is PONGGYSPWWVJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3OS/c1-22-17-28-31(39-21-27-14-11-25(19-37-27)24-7-5-4-6-8-24)16-15-29-32(28)33(40-22)30(18-34(2,3)36)38(29)20-23-9-12-26(35)13-10-23/h4-16,19,22H,17-18,20-21,36H2,1-3H3.

What are the key properties of 1-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2-methylpropan-2-amine?

1-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2-methylpropan-2-amine has a molecular weight of 568.19 g/mol, XLogP of 8.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-2-methylpropan-2-amine is sourced from PubChem (CID 67883243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).