3-(cyclopentylmethyl)-20-(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene

C37H36N2 — CID 170234090

About 3-(cyclopentylmethyl)-20-(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene

3-(cyclopentylmethyl)-20-(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene (PubChem CID 170234090) has the molecular formula C37H36N2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-20-(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene.

Molecular Properties

• Compound Name: 3-(cyclopentylmethyl)-20-(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
• PubChem CID: 170234090
• Molecular Formula: C37H36N2
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.29
• IUPAC Name: 3-(cyclopentylmethyl)-20-(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
• SMILES: Cc1c2ccc(CC(C)(C)C)cc2cc2c3nccc4ccc5c6cccc(CC7CCCC7)c6n(c12)c5c43
• InChI: InChI=1S/C37H36N2/c1-22-28-14-12-24(21-37(2,3)4)19-27(28)20-31-33-32-25(16-17-38-33)13-15-30-29-11-7-10-26(18-23-8-5-6-9-23)35(29)39(34(22)31)36(30)32/h7,10-17,19-20,23H,5-6,8-9,18,21H2,1-4H3
• InChIKey: RVZWOCSKOFRTDT-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethyl)-20-(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

The IUPAC name of 3-(cyclopentylmethyl)-20-(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene (CID 170234090) is 3-(cyclopentylmethyl)-20-(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene.

What is the SMILES notation for 3-(cyclopentylmethyl)-20-(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

The canonical SMILES for 3-(cyclopentylmethyl)-20-(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene is Cc1c2ccc(CC(C)(C)C)cc2cc2c3nccc4ccc5c6cccc(CC7CCCC7)c6n(c12)c5c43.

What is the InChIKey of 3-(cyclopentylmethyl)-20-(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

The InChIKey is RVZWOCSKOFRTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2/c1-22-28-14-12-24(21-37(2,3)4)19-27(28)20-31-33-32-25(16-17-38-33)13-15-30-29-11-7-10-26(18-23-8-5-6-9-23)35(29)39(34(22)31)36(30)32/h7,10-17,19-20,23H,5-6,8-9,18,21H2,1-4H3.

What are the key properties of 3-(cyclopentylmethyl)-20-(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

3-(cyclopentylmethyl)-20-(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene has a molecular weight of 508.71 g/mol, XLogP of 10.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopentylmethyl)-20-(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene is sourced from PubChem (CID 170234090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).