methane;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone;4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide

C104H119N19O4 — CID 160940432

About methane;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone;4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide

methane;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone;4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide (PubChem CID 160940432) has the molecular formula C104H119N19O4 and a molecular weight of 1699.22 g/mol. Its IUPAC name is methane;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone;4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: methane;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone;4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
• PubChem CID: 160940432
• Molecular Formula: C104H119N19O4
• Molecular Weight: 1699.22 g/mol
• Exact Mass: 1697.97
• IUPAC Name: methane;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone;4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
• SMILES: C.C.C.Cc1ccc2c(c1)C=Cc1cccnc1C2N1CCN(C(=O)Cc2cccnc2)CC1.Cc1ccc2c(c1)CCc1cccnc1C2N1CCN(C(=O)Nc2ccccn2)CC1.Cc1ccc2c(c1)CCc1cccnc1C2N1CCN(C(=O)Nc2cccnc2)CC1.Cc1ccc2c(c1)CCc1cccnc1[C@H]2N1CCN(C(=O)Nc2cccnc2)CC1
• InChI: InChI=1S/C26H26N4O.3C25H27N5O.3CH4/c1-19-6-9-23-22(16-19)8-7-21-5-3-11-28-25(21)26(23)30-14-12-29(13-15-30)24(31)17-20-4-2-10-27-18-20;2*1-18-6-9-22-20(16-18)8-7-19-4-2-11-27-23(19)24(22)29-12-14-30(15-13-29)25(31)28-21-5-3-10-26-17-21;1-18-7-10-21-20(17-18)9-8-19-5-4-12-27-23(19)24(21)29-13-15-30(16-14-29)25(31)28-22-6-2-3-11-26-22;;;/h2-11,16,18,26H,12-15,17H2,1H3;2*2-6,9-11,16-17,24H,7-8,12-15H2,1H3,(H,28,31);2-7,10-12,17,24H,8-9,13-16H2,1H3,(H,26,28,31);3*1H4/t;24-;;;;;/m.0...../s1
• InChIKey: SULBBKDJPNPGGX-XKNDWDECSA-N
• XLogP: 17.12
• TPSA: 233.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1699.22
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of methane;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone;4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide?

The IUPAC name of methane;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone;4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide (CID 160940432) is methane;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone;4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide.

What is the SMILES notation for methane;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone;4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide?

The canonical SMILES for methane;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone;4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide is C.C.C.Cc1ccc2c(c1)C=Cc1cccnc1C2N1CCN(C(=O)Cc2cccnc2)CC1.Cc1ccc2c(c1)CCc1cccnc1C2N1CCN(C(=O)Nc2ccccn2)CC1.Cc1ccc2c(c1)CCc1cccnc1C2N1CCN(C(=O)Nc2cccnc2)CC1.Cc1ccc2c(c1)CCc1cccnc1[C@H]2N1CCN(C(=O)Nc2cccnc2)CC1.

What is the InChIKey of methane;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone;4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide?

The InChIKey is SULBBKDJPNPGGX-XKNDWDECSA-N. The full InChI is InChI=1S/C26H26N4O.3C25H27N5O.3CH4/c1-19-6-9-23-22(16-19)8-7-21-5-3-11-28-25(21)26(23)30-14-12-29(13-15-30)24(31)17-20-4-2-10-27-18-20;2*1-18-6-9-22-20(16-18)8-7-19-4-2-11-27-23(19)24(22)29-12-14-30(15-13-29)25(31)28-21-5-3-10-26-17-21;1-18-7-10-21-20(17-18)9-8-19-5-4-12-27-23(19)24(21)29-13-15-30(16-14-29)25(31)28-22-6-2-3-11-26-22;;;/h2-11,16,18,26H,12-15,17H2,1H3;2*2-6,9-11,16-17,24H,7-8,12-15H2,1H3,(H,28,31);2-7,10-12,17,24H,8-9,13-16H2,1H3,(H,26,28,31);3*1H4/t;24-;;;;;/m.0...../s1.

What are the key properties of methane;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone;4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide?

methane;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone;4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide has a molecular weight of 1699.22 g/mol, XLogP of 17.12, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methane;1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylethanone;4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-2-ylpiperazine-1-carboxamide;4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide is sourced from PubChem (CID 160940432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).