6-methyl-13-phenyl-13-(4-piperidin-1-ylphenyl)spiro[12-oxa-6-azahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2(10),3(7),4,8,11(16),14,19,21,23-decaene-18,2'-bicyclo[2.2.1]heptane]

C46H42N2O — CID 20721542

About 6-methyl-13-phenyl-13-(4-piperidin-1-ylphenyl)spiro[12-oxa-6-azahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2(10),3(7),4,8,11(16),14,19,21,23-decaene-18,2'-bicyclo[2.2.1]heptane]

6-methyl-13-phenyl-13-(4-piperidin-1-ylphenyl)spiro[12-oxa-6-azahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2(10),3(7),4,8,11(16),14,19,21,23-decaene-18,2'-bicyclo[2.2.1]heptane] (PubChem CID 20721542) has the molecular formula C46H42N2O and a molecular weight of 638.85 g/mol. Its IUPAC name is 6-methyl-13-phenyl-13-(4-piperidin-1-ylphenyl)spiro[12-oxa-6-azahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2(10),3(7),4,8,11(16),14,19,21,23-decaene-18,2'-bicyclo[2.2.1]heptane].

Molecular Properties

• Compound Name: 6-methyl-13-phenyl-13-(4-piperidin-1-ylphenyl)spiro[12-oxa-6-azahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2(10),3(7),4,8,11(16),14,19,21,23-decaene-18,2'-bicyclo[2.2.1]heptane]
• PubChem CID: 20721542
• Molecular Formula: C46H42N2O
• Molecular Weight: 638.85 g/mol
• Exact Mass: 638.33
• IUPAC Name: 6-methyl-13-phenyl-13-(4-piperidin-1-ylphenyl)spiro[12-oxa-6-azahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2(10),3(7),4,8,11(16),14,19,21,23-decaene-18,2'-bicyclo[2.2.1]heptane]
• SMILES: Cn1ccc2c3c4c(c5c(c3ccc21)OC(c1ccccc1)(c1ccc(N2CCCCC2)cc1)C=C5)C1(CC2CCC1C2)c1ccccc1-4
• InChI: InChI=1S/C46H42N2O/c1-47-27-23-36-40(47)21-20-37-41(36)42-35-12-6-7-13-39(35)45(29-30-14-15-33(45)28-30)43(42)38-22-24-46(49-44(37)38,31-10-4-2-5-11-31)32-16-18-34(19-17-32)48-25-8-3-9-26-48/h2,4-7,10-13,16-24,27,30,33H,3,8-9,14-15,25-26,28-29H2,1H3
• InChIKey: MHALQPKKPQVDOO-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.85
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-13-phenyl-13-(4-piperidin-1-ylphenyl)spiro[12-oxa-6-azahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2(10),3(7),4,8,11(16),14,19,21,23-decaene-18,2'-bicyclo[2.2.1]heptane]?

The IUPAC name of 6-methyl-13-phenyl-13-(4-piperidin-1-ylphenyl)spiro[12-oxa-6-azahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2(10),3(7),4,8,11(16),14,19,21,23-decaene-18,2'-bicyclo[2.2.1]heptane] (CID 20721542) is 6-methyl-13-phenyl-13-(4-piperidin-1-ylphenyl)spiro[12-oxa-6-azahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2(10),3(7),4,8,11(16),14,19,21,23-decaene-18,2'-bicyclo[2.2.1]heptane].

What is the SMILES notation for 6-methyl-13-phenyl-13-(4-piperidin-1-ylphenyl)spiro[12-oxa-6-azahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2(10),3(7),4,8,11(16),14,19,21,23-decaene-18,2'-bicyclo[2.2.1]heptane]?

The canonical SMILES for 6-methyl-13-phenyl-13-(4-piperidin-1-ylphenyl)spiro[12-oxa-6-azahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2(10),3(7),4,8,11(16),14,19,21,23-decaene-18,2'-bicyclo[2.2.1]heptane] is Cn1ccc2c3c4c(c5c(c3ccc21)OC(c1ccccc1)(c1ccc(N2CCCCC2)cc1)C=C5)C1(CC2CCC1C2)c1ccccc1-4.

What is the InChIKey of 6-methyl-13-phenyl-13-(4-piperidin-1-ylphenyl)spiro[12-oxa-6-azahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2(10),3(7),4,8,11(16),14,19,21,23-decaene-18,2'-bicyclo[2.2.1]heptane]?

The InChIKey is MHALQPKKPQVDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N2O/c1-47-27-23-36-40(47)21-20-37-41(36)42-35-12-6-7-13-39(35)45(29-30-14-15-33(45)28-30)43(42)38-22-24-46(49-44(37)38,31-10-4-2-5-11-31)32-16-18-34(19-17-32)48-25-8-3-9-26-48/h2,4-7,10-13,16-24,27,30,33H,3,8-9,14-15,25-26,28-29H2,1H3.

What are the key properties of 6-methyl-13-phenyl-13-(4-piperidin-1-ylphenyl)spiro[12-oxa-6-azahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2(10),3(7),4,8,11(16),14,19,21,23-decaene-18,2'-bicyclo[2.2.1]heptane]?

6-methyl-13-phenyl-13-(4-piperidin-1-ylphenyl)spiro[12-oxa-6-azahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2(10),3(7),4,8,11(16),14,19,21,23-decaene-18,2'-bicyclo[2.2.1]heptane] has a molecular weight of 638.85 g/mol, XLogP of 10.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-13-phenyl-13-(4-piperidin-1-ylphenyl)spiro[12-oxa-6-azahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2(10),3(7),4,8,11(16),14,19,21,23-decaene-18,2'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 20721542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).