carbon dioxide;3-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-1H-pyridin-2-one;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(1,3-oxazol-5-yl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;2-(4,12-dimethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol

C80H94N14O8 — CID 161096955

About carbon dioxide;3-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-1H-pyridin-2-one;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(1,3-oxazol-5-yl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;2-(4,12-dimethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol

carbon dioxide;3-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-1H-pyridin-2-one;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(1,3-oxazol-5-yl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;2-(4,12-dimethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol (PubChem CID 161096955) has the molecular formula C80H94N14O8 and a molecular weight of 1379.72 g/mol. Its IUPAC name is carbon dioxide;3-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-1H-pyridin-2-one;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(1,3-oxazol-5-yl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;2-(4,12-dimethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol.

Molecular Properties

• Compound Name: carbon dioxide;3-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-1H-pyridin-2-one;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(1,3-oxazol-5-yl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;2-(4,12-dimethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol
• PubChem CID: 161096955
• Molecular Formula: C80H94N14O8
• Molecular Weight: 1379.72 g/mol
• Exact Mass: 1378.74
• IUPAC Name: carbon dioxide;3-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-1H-pyridin-2-one;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(1,3-oxazol-5-yl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;2-(4,12-dimethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol
• SMILES: Cc1cc2c3c(n(CC(O)c4ccncc4)c2nn1)CCN(C)C3.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccc[nH]c2=O)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2cccnc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2cnco2)CCN(C)C1.O=C=O
• InChI: InChI=1S/C21H25N3O2.C21H25N3O.C19H23N3O2.C18H21N5O.CO2/c1-14-6-7-18-15(11-14)16-12-23(3)10-8-19(16)24(18)13-21(2,26)17-5-4-9-22-20(17)25;1-15-6-7-19-17(11-15)18-13-23(3)10-8-20(18)24(19)14-21(2,25)16-5-4-9-22-12-16;1-13-4-5-16-14(8-13)15-10-21(3)7-6-17(15)22(16)11-19(2,23)18-9-20-12-24-18;1-12-9-14-15-10-22(2)8-5-16(15)23(18(14)21-20-12)11-17(24)13-3-6-19-7-4-13;2-1-3/h4-7,9,11,26H,8,10,12-13H2,1-3H3,(H,22,25);4-7,9,11-12,25H,8,10,13-14H2,1-3H3;4-5,8-9,12,23H,6-7,10-11H2,1-3H3;3-4,6-7,9,17,24H,5,8,10-11H2,1-2H3
• InChIKey: UHXNWJGBPJMWCR-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 258.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.72
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-1H-pyridin-2-one;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(1,3-oxazol-5-yl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;2-(4,12-dimethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol?

The IUPAC name of carbon dioxide;3-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-1H-pyridin-2-one;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(1,3-oxazol-5-yl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;2-(4,12-dimethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol (CID 161096955) is carbon dioxide;3-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-1H-pyridin-2-one;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(1,3-oxazol-5-yl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;2-(4,12-dimethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol.

What is the SMILES notation for carbon dioxide;3-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-1H-pyridin-2-one;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(1,3-oxazol-5-yl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;2-(4,12-dimethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol?

The canonical SMILES for carbon dioxide;3-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-1H-pyridin-2-one;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(1,3-oxazol-5-yl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;2-(4,12-dimethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol is Cc1cc2c3c(n(CC(O)c4ccncc4)c2nn1)CCN(C)C3.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccc[nH]c2=O)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2cccnc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2cnco2)CCN(C)C1.O=C=O.

What is the InChIKey of carbon dioxide;3-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-1H-pyridin-2-one;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(1,3-oxazol-5-yl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;2-(4,12-dimethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol?

The InChIKey is UHXNWJGBPJMWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.C21H25N3O.C19H23N3O2.C18H21N5O.CO2/c1-14-6-7-18-15(11-14)16-12-23(3)10-8-19(16)24(18)13-21(2,26)17-5-4-9-22-20(17)25;1-15-6-7-19-17(11-15)18-13-23(3)10-8-20(18)24(19)14-21(2,25)16-5-4-9-22-12-16;1-13-4-5-16-14(8-13)15-10-21(3)7-6-17(15)22(16)11-19(2,23)18-9-20-12-24-18;1-12-9-14-15-10-22(2)8-5-16(15)23(18(14)21-20-12)11-17(24)13-3-6-19-7-4-13;2-1-3/h4-7,9,11,26H,8,10,12-13H2,1-3H3,(H,22,25);4-7,9,11-12,25H,8,10,13-14H2,1-3H3;4-5,8-9,12,23H,6-7,10-11H2,1-3H3;3-4,6-7,9,17,24H,5,8,10-11H2,1-2H3;.

What are the key properties of carbon dioxide;3-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-1H-pyridin-2-one;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(1,3-oxazol-5-yl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;2-(4,12-dimethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol?

carbon dioxide;3-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-1H-pyridin-2-one;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(1,3-oxazol-5-yl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;2-(4,12-dimethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol has a molecular weight of 1379.72 g/mol, XLogP of 9.88, 12 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;3-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-1H-pyridin-2-one;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(1,3-oxazol-5-yl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;2-(4,12-dimethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-pyridin-4-ylethanol is sourced from PubChem (CID 161096955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).