1-[4-(18-isocyano-21,21-dimethyl-5-naphthalen-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]piperidine

C44H36N2O — CID 168851768

About 1-[4-(18-isocyano-21,21-dimethyl-5-naphthalen-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]piperidine

1-[4-(18-isocyano-21,21-dimethyl-5-naphthalen-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]piperidine (PubChem CID 168851768) has the molecular formula C44H36N2O and a molecular weight of 608.79 g/mol. Its IUPAC name is 1-[4-(18-isocyano-21,21-dimethyl-5-naphthalen-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]piperidine.

Molecular Properties

• Compound Name: 1-[4-(18-isocyano-21,21-dimethyl-5-naphthalen-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]piperidine
• PubChem CID: 168851768
• Molecular Formula: C44H36N2O
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.28
• IUPAC Name: 1-[4-(18-isocyano-21,21-dimethyl-5-naphthalen-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]piperidine
• SMILES: [C-]#[N+]c1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(c1ccc(N2CCCCC2)cc1)(c1ccc2ccccc2c1)C=C3
• InChI: InChI=1S/C44H36N2O/c1-43(2)39-28-33(45-3)19-22-37(39)40-35-13-7-8-14-36(35)42-38(41(40)43)23-24-44(47-42,32-16-15-29-11-5-6-12-30(29)27-32)31-17-20-34(21-18-31)46-25-9-4-10-26-46/h5-8,11-24,27-28H,4,9-10,25-26H2,1-2H3
• InChIKey: DHXVUEGTSFMSCO-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 16.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(18-isocyano-21,21-dimethyl-5-naphthalen-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]piperidine?

The IUPAC name of 1-[4-(18-isocyano-21,21-dimethyl-5-naphthalen-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]piperidine (CID 168851768) is 1-[4-(18-isocyano-21,21-dimethyl-5-naphthalen-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]piperidine.

What is the SMILES notation for 1-[4-(18-isocyano-21,21-dimethyl-5-naphthalen-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]piperidine?

The canonical SMILES for 1-[4-(18-isocyano-21,21-dimethyl-5-naphthalen-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]piperidine is [C-]#[N+]c1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(c1ccc(N2CCCCC2)cc1)(c1ccc2ccccc2c1)C=C3.

What is the InChIKey of 1-[4-(18-isocyano-21,21-dimethyl-5-naphthalen-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]piperidine?

The InChIKey is DHXVUEGTSFMSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N2O/c1-43(2)39-28-33(45-3)19-22-37(39)40-35-13-7-8-14-36(35)42-38(41(40)43)23-24-44(47-42,32-16-15-29-11-5-6-12-30(29)27-32)31-17-20-34(21-18-31)46-25-9-4-10-26-46/h5-8,11-24,27-28H,4,9-10,25-26H2,1-2H3.

What are the key properties of 1-[4-(18-isocyano-21,21-dimethyl-5-naphthalen-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]piperidine?

1-[4-(18-isocyano-21,21-dimethyl-5-naphthalen-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]piperidine has a molecular weight of 608.79 g/mol, XLogP of 11.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(18-isocyano-21,21-dimethyl-5-naphthalen-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]piperidine is sourced from PubChem (CID 168851768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).