1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-methoxyphenyl)propan-2-ol;4-methyl-8-(2-pyridin-4-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-(2-pyridin-2-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;12-methyl-8-(2-pyridin-4-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C76H85ClN14O2 — CID 158664820

About 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-methoxyphenyl)propan-2-ol;4-methyl-8-(2-pyridin-4-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-(2-pyridin-2-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;12-methyl-8-(2-pyridin-4-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-methoxyphenyl)propan-2-ol;4-methyl-8-(2-pyridin-4-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-(2-pyridin-2-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;12-methyl-8-(2-pyridin-4-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 158664820) has the molecular formula C76H85ClN14O2 and a molecular weight of 1262.06 g/mol. Its IUPAC name is 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-methoxyphenyl)propan-2-ol;4-methyl-8-(2-pyridin-4-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-(2-pyridin-2-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;12-methyl-8-(2-pyridin-4-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

Molecular Properties

• Compound Name: 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-methoxyphenyl)propan-2-ol;4-methyl-8-(2-pyridin-4-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-(2-pyridin-2-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;12-methyl-8-(2-pyridin-4-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
• PubChem CID: 158664820
• Molecular Formula: C76H85ClN14O2
• Molecular Weight: 1262.06 g/mol
• Exact Mass: 1260.67
• IUPAC Name: 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-methoxyphenyl)propan-2-ol;4-methyl-8-(2-pyridin-4-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-(2-pyridin-2-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;12-methyl-8-(2-pyridin-4-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
• SMILES: CN1CCc2c(c3ccncc3n2CCc2ccncc2)C1.CN1CCc2c(c3ncccc3n2CCc2ccccn2)C1.CN1CCc2c(c3ncccc3n2CCc2ccncc2)C1.COc1ccc(C(C)(O)Cn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cc1
• InChI: InChI=1S/C22H25ClN2O2.3C18H20N4/c1-22(26,15-4-7-17(27-3)8-5-15)14-25-20-9-6-16(23)12-18(20)19-13-24(2)11-10-21(19)25;1-21-10-6-17-16(13-21)15-4-9-20-12-18(15)22(17)11-5-14-2-7-19-8-3-14;1-21-11-7-16-15(13-21)18-17(3-2-8-20-18)22(16)12-6-14-4-9-19-10-5-14;1-21-11-8-16-15(13-21)18-17(6-4-10-20-18)22(16)12-7-14-5-2-3-9-19-14/h4-9,12,26H,10-11,13-14H2,1-3H3;2-4,7-9,12H,5-6,10-11,13H2,1H3;2-5,8-10H,6-7,11-13H2,1H3;2-6,9-10H,7-8,11-13H2,1H3
• InChIKey: IDFFFLMAEKNQPJ-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 139.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.06
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-methoxyphenyl)propan-2-ol;4-methyl-8-(2-pyridin-4-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-(2-pyridin-2-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;12-methyl-8-(2-pyridin-4-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?

The IUPAC name of 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-methoxyphenyl)propan-2-ol;4-methyl-8-(2-pyridin-4-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-(2-pyridin-2-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;12-methyl-8-(2-pyridin-4-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 158664820) is 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-methoxyphenyl)propan-2-ol;4-methyl-8-(2-pyridin-4-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-(2-pyridin-2-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;12-methyl-8-(2-pyridin-4-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

What is the SMILES notation for 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-methoxyphenyl)propan-2-ol;4-methyl-8-(2-pyridin-4-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-(2-pyridin-2-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;12-methyl-8-(2-pyridin-4-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?

The canonical SMILES for 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-methoxyphenyl)propan-2-ol;4-methyl-8-(2-pyridin-4-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-(2-pyridin-2-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;12-methyl-8-(2-pyridin-4-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is CN1CCc2c(c3ccncc3n2CCc2ccncc2)C1.CN1CCc2c(c3ncccc3n2CCc2ccccn2)C1.CN1CCc2c(c3ncccc3n2CCc2ccncc2)C1.COc1ccc(C(C)(O)Cn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cc1.

What is the InChIKey of 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-methoxyphenyl)propan-2-ol;4-methyl-8-(2-pyridin-4-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-(2-pyridin-2-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;12-methyl-8-(2-pyridin-4-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?

The InChIKey is IDFFFLMAEKNQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2.3C18H20N4/c1-22(26,15-4-7-17(27-3)8-5-15)14-25-20-9-6-16(23)12-18(20)19-13-24(2)11-10-21(19)25;1-21-10-6-17-16(13-21)15-4-9-20-12-18(15)22(17)11-5-14-2-7-19-8-3-14;1-21-11-7-16-15(13-21)18-17(3-2-8-20-18)22(16)12-6-14-4-9-19-10-5-14;1-21-11-8-16-15(13-21)18-17(6-4-10-20-18)22(16)12-7-14-5-2-3-9-19-14/h4-9,12,26H,10-11,13-14H2,1-3H3;2-4,7-9,12H,5-6,10-11,13H2,1H3;2-5,8-10H,6-7,11-13H2,1H3;2-6,9-10H,7-8,11-13H2,1H3.

What are the key properties of 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-methoxyphenyl)propan-2-ol;4-methyl-8-(2-pyridin-4-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-(2-pyridin-2-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;12-methyl-8-(2-pyridin-4-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?

1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-methoxyphenyl)propan-2-ol;4-methyl-8-(2-pyridin-4-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-(2-pyridin-2-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;12-methyl-8-(2-pyridin-4-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 1262.06 g/mol, XLogP of 12.18, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-methoxyphenyl)propan-2-ol;4-methyl-8-(2-pyridin-4-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-(2-pyridin-2-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;12-methyl-8-(2-pyridin-4-ylethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 158664820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).