10-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-10-(N'-diazenylcarbamimidoyl)-N-methyl-15-[3-(methylamino)but-3-enyl]tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene-6-carboxamide

C35H47N9O — CID 143318979

About 10-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-10-(N'-diazenylcarbamimidoyl)-N-methyl-15-[3-(methylamino)but-3-enyl]tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene-6-carboxamide

10-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-10-(N'-diazenylcarbamimidoyl)-N-methyl-15-[3-(methylamino)but-3-enyl]tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene-6-carboxamide (PubChem CID 143318979) has the molecular formula C35H47N9O and a molecular weight of 609.82 g/mol. Its IUPAC name is 10-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-10-(N'-diazenylcarbamimidoyl)-N-methyl-15-[3-(methylamino)but-3-enyl]tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene-6-carboxamide.

Molecular Properties

• Compound Name: 10-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-10-(N'-diazenylcarbamimidoyl)-N-methyl-15-[3-(methylamino)but-3-enyl]tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene-6-carboxamide
• PubChem CID: 143318979
• Molecular Formula: C35H47N9O
• Molecular Weight: 609.82 g/mol
• Exact Mass: 609.39
• IUPAC Name: 10-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-10-(N'-diazenylcarbamimidoyl)-N-methyl-15-[3-(methylamino)but-3-enyl]tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene-6-carboxamide
• SMILES: [H]/N=N/N=C(N)C1(C[C@@H](C)NCC(=C)N2CCCC2C#N)Cc2ccc(CCC(=C)NC)cc2CCc2cc(C(=O)NC)ccc21
• InChI: InChI=1S/C35H47N9O/c1-23(39-4)8-9-26-10-11-30-20-35(34(37)42-43-38,19-24(2)41-22-25(3)44-16-6-7-31(44)21-36)32-15-14-29(33(45)40-5)18-28(32)13-12-27(30)17-26/h10-11,14-15,17-18,24,31,39,41H,1,3,6-9,12-13,16,19-20,22H2,2,4-5H3,(H,40,45)(H3,37,38,42)/t24-,31?,35?/m1/s1
• InChIKey: NADLHIBBSCTCQI-ODECWOKJSA-N
• XLogP: 4.46
• TPSA: 154.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.82
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-10-(N'-diazenylcarbamimidoyl)-N-methyl-15-[3-(methylamino)but-3-enyl]tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene-6-carboxamide?

The IUPAC name of 10-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-10-(N'-diazenylcarbamimidoyl)-N-methyl-15-[3-(methylamino)but-3-enyl]tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene-6-carboxamide (CID 143318979) is 10-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-10-(N'-diazenylcarbamimidoyl)-N-methyl-15-[3-(methylamino)but-3-enyl]tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene-6-carboxamide.

What is the SMILES notation for 10-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-10-(N'-diazenylcarbamimidoyl)-N-methyl-15-[3-(methylamino)but-3-enyl]tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene-6-carboxamide?

The canonical SMILES for 10-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-10-(N'-diazenylcarbamimidoyl)-N-methyl-15-[3-(methylamino)but-3-enyl]tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene-6-carboxamide is [H]/N=N/N=C(N)C1(C[C@@H](C)NCC(=C)N2CCCC2C#N)Cc2ccc(CCC(=C)NC)cc2CCc2cc(C(=O)NC)ccc21.

What is the InChIKey of 10-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-10-(N'-diazenylcarbamimidoyl)-N-methyl-15-[3-(methylamino)but-3-enyl]tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene-6-carboxamide?

The InChIKey is NADLHIBBSCTCQI-ODECWOKJSA-N. The full InChI is InChI=1S/C35H47N9O/c1-23(39-4)8-9-26-10-11-30-20-35(34(37)42-43-38,19-24(2)41-22-25(3)44-16-6-7-31(44)21-36)32-15-14-29(33(45)40-5)18-28(32)13-12-27(30)17-26/h10-11,14-15,17-18,24,31,39,41H,1,3,6-9,12-13,16,19-20,22H2,2,4-5H3,(H,40,45)(H3,37,38,42)/t24-,31?,35?/m1/s1.

What are the key properties of 10-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-10-(N'-diazenylcarbamimidoyl)-N-methyl-15-[3-(methylamino)but-3-enyl]tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene-6-carboxamide?

10-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-10-(N'-diazenylcarbamimidoyl)-N-methyl-15-[3-(methylamino)but-3-enyl]tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene-6-carboxamide has a molecular weight of 609.82 g/mol, XLogP of 4.46, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-10-(N'-diazenylcarbamimidoyl)-N-methyl-15-[3-(methylamino)but-3-enyl]tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene-6-carboxamide is sourced from PubChem (CID 143318979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).