1-(9-chloro-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carboxamide;1-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol

C81H94ClN15O5 — CID 159759455

About 1-(9-chloro-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carboxamide;1-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol

1-(9-chloro-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carboxamide;1-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol (PubChem CID 159759455) has the molecular formula C81H94ClN15O5 and a molecular weight of 1393.20 g/mol. Its IUPAC name is 1-(9-chloro-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carboxamide;1-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol.

Molecular Properties

• Compound Name: 1-(9-chloro-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carboxamide;1-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol
• PubChem CID: 159759455
• Molecular Formula: C81H94ClN15O5
• Molecular Weight: 1393.20 g/mol
• Exact Mass: 1391.73
• IUPAC Name: 1-(9-chloro-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carboxamide;1-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol
• SMILES: CN1CCc2c(c3ccncc3n2CC(C)(O)c2cccnc2)C1.CN1CCc2c(c3ncccc3n2CC(C)(O)c2cccnc2)C1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccc(C(N)=O)nc2)CCN(C)C1.Cc1ccc2c(c1Cl)c1c(n2CC(C)(O)c2cccnc2)CCN(C)C1
• InChI: InChI=1S/C22H26N4O2.C21H24ClN3O.2C19H22N4O/c1-14-4-7-19-16(10-14)17-12-25(3)9-8-20(17)26(19)13-22(2,28)15-5-6-18(21(23)27)24-11-15;1-14-6-7-18-19(20(14)22)16-12-24(3)10-8-17(16)25(18)13-21(2,26)15-5-4-9-23-11-15;1-19(24,14-5-3-8-20-11-14)13-23-16-7-10-22(2)12-15(16)18-17(23)6-4-9-21-18;1-19(24,14-4-3-7-20-10-14)13-23-17-6-9-22(2)12-16(17)15-5-8-21-11-18(15)23/h4-7,10-11,28H,8-9,12-13H2,1-3H3,(H2,23,27);4-7,9,11,26H,8,10,12-13H2,1-3H3;3-6,8-9,11,24H,7,10,12-13H2,1-2H3;3-5,7-8,10-11,24H,6,9,12-13H2,1-2H3
• InChIKey: NERNAZIEGBYJPY-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 234.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.20
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(9-chloro-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carboxamide;1-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol?

The IUPAC name of 1-(9-chloro-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carboxamide;1-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol (CID 159759455) is 1-(9-chloro-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carboxamide;1-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol.

What is the SMILES notation for 1-(9-chloro-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carboxamide;1-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol?

The canonical SMILES for 1-(9-chloro-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carboxamide;1-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol is CN1CCc2c(c3ccncc3n2CC(C)(O)c2cccnc2)C1.CN1CCc2c(c3ncccc3n2CC(C)(O)c2cccnc2)C1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccc(C(N)=O)nc2)CCN(C)C1.Cc1ccc2c(c1Cl)c1c(n2CC(C)(O)c2cccnc2)CCN(C)C1.

What is the InChIKey of 1-(9-chloro-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carboxamide;1-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol?

The InChIKey is NERNAZIEGBYJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.C21H24ClN3O.2C19H22N4O/c1-14-4-7-19-16(10-14)17-12-25(3)9-8-20(17)26(19)13-22(2,28)15-5-6-18(21(23)27)24-11-15;1-14-6-7-18-19(20(14)22)16-12-24(3)10-8-17(16)25(18)13-21(2,26)15-5-4-9-23-11-15;1-19(24,14-5-3-8-20-11-14)13-23-16-7-10-22(2)12-15(16)18-17(23)6-4-9-21-18;1-19(24,14-4-3-7-20-10-14)13-23-17-6-9-22(2)12-16(17)15-5-8-21-11-18(15)23/h4-7,10-11,28H,8-9,12-13H2,1-3H3,(H2,23,27);4-7,9,11,26H,8,10,12-13H2,1-3H3;3-6,8-9,11,24H,7,10,12-13H2,1-2H3;3-5,7-8,10-11,24H,6,9,12-13H2,1-2H3.

What are the key properties of 1-(9-chloro-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carboxamide;1-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol?

1-(9-chloro-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carboxamide;1-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol has a molecular weight of 1393.20 g/mol, XLogP of 10.89, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(9-chloro-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carboxamide;1-(4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol is sourced from PubChem (CID 159759455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).