tert-butyl 4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidine-1-carboxylate;(4-methylpiperidin-1-yl)-(2-piperidin-4-yl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)methanone

C57H80N8O4 — CID 159243260

About tert-butyl 4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidine-1-carboxylate;(4-methylpiperidin-1-yl)-(2-piperidin-4-yl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)methanone

tert-butyl 4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidine-1-carboxylate;(4-methylpiperidin-1-yl)-(2-piperidin-4-yl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)methanone (PubChem CID 159243260) has the molecular formula C57H80N8O4 and a molecular weight of 941.32 g/mol. Its IUPAC name is tert-butyl 4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidine-1-carboxylate;(4-methylpiperidin-1-yl)-(2-piperidin-4-yl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)methanone.

Molecular Properties

• Compound Name: tert-butyl 4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidine-1-carboxylate;(4-methylpiperidin-1-yl)-(2-piperidin-4-yl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)methanone
• PubChem CID: 159243260
• Molecular Formula: C57H80N8O4
• Molecular Weight: 941.32 g/mol
• Exact Mass: 940.63
• IUPAC Name: tert-butyl 4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidine-1-carboxylate;(4-methylpiperidin-1-yl)-(2-piperidin-4-yl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)methanone
• SMILES: C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCN(C(=O)OC(C)(C)C)CC1)CC2.C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCNCC1)CC2
• InChI: InChI=1S/C31H44N4O3.C26H36N4O/c1-6-14-35-27-8-7-23(29(36)32-15-9-22(2)10-16-32)20-25(27)26-21-34(19-13-28(26)35)24-11-17-33(18-12-24)30(37)38-31(3,4)5;1-3-13-30-24-5-4-20(26(31)28-14-8-19(2)9-15-28)17-22(24)23-18-29(16-10-25(23)30)21-6-11-27-12-7-21/h6-8,20,22,24H,1,9-19,21H2,2-5H3;3-5,17,19,21,27H,1,6-16,18H2,2H3
• InChIKey: KUIZIHWPADSHRM-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 98.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.32
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidine-1-carboxylate;(4-methylpiperidin-1-yl)-(2-piperidin-4-yl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)methanone?

The IUPAC name of tert-butyl 4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidine-1-carboxylate;(4-methylpiperidin-1-yl)-(2-piperidin-4-yl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)methanone (CID 159243260) is tert-butyl 4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidine-1-carboxylate;(4-methylpiperidin-1-yl)-(2-piperidin-4-yl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)methanone.

What is the SMILES notation for tert-butyl 4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidine-1-carboxylate;(4-methylpiperidin-1-yl)-(2-piperidin-4-yl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)methanone?

The canonical SMILES for tert-butyl 4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidine-1-carboxylate;(4-methylpiperidin-1-yl)-(2-piperidin-4-yl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)methanone is C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCN(C(=O)OC(C)(C)C)CC1)CC2.C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCNCC1)CC2.

What is the InChIKey of tert-butyl 4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidine-1-carboxylate;(4-methylpiperidin-1-yl)-(2-piperidin-4-yl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)methanone?

The InChIKey is KUIZIHWPADSHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O3.C26H36N4O/c1-6-14-35-27-8-7-23(29(36)32-15-9-22(2)10-16-32)20-25(27)26-21-34(19-13-28(26)35)24-11-17-33(18-12-24)30(37)38-31(3,4)5;1-3-13-30-24-5-4-20(26(31)28-14-8-19(2)9-15-28)17-22(24)23-18-29(16-10-25(23)30)21-6-11-27-12-7-21/h6-8,20,22,24H,1,9-19,21H2,2-5H3;3-5,17,19,21,27H,1,6-16,18H2,2H3.

What are the key properties of tert-butyl 4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidine-1-carboxylate;(4-methylpiperidin-1-yl)-(2-piperidin-4-yl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)methanone?

tert-butyl 4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidine-1-carboxylate;(4-methylpiperidin-1-yl)-(2-piperidin-4-yl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)methanone has a molecular weight of 941.32 g/mol, XLogP of 9.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidine-1-carboxylate;(4-methylpiperidin-1-yl)-(2-piperidin-4-yl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)methanone is sourced from PubChem (CID 159243260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).