1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine

C47H50N2O — CID 66632888

IUPAC1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(N3CCC(CCCC4CCNCC4)CC3)cc2)C=C1
InChIInChI=1S/C47H50N2O/c1-46(2)42-18-9-8-17-40(42)43-38-15-6-7-16-39(38)45-41(44(43)46)23-28-47(50-45,35-13-4-3-5-14-35)36-19-21-37(22-20-36)49-31-26-34(27-32-49)12-10-11-33-24-29-48-30-25-33/h3-9,13-23,28,33-34,48H,10-12,24-27,29-32H2,1-2H3
InChIKeyKGLZFKFASQTDOV-UHFFFAOYSA-N
MW658.93 g/mol
LogP10.88
Rot. Bonds7

About 1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine

1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine (PubChem CID 66632888) has the molecular formula C47H50N2O and a molecular weight of 658.93 g/mol. Its IUPAC name is 1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine.

Molecular Properties

Compound Name1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine
PubChem CID66632888
Molecular FormulaC47H50N2O
Molecular Weight658.93 g/mol
Exact Mass658.39
IUPAC Name1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(N3CCC(CCCC4CCNCC4)CC3)cc2)C=C1
InChIInChI=1S/C47H50N2O/c1-46(2)42-18-9-8-17-40(42)43-38-15-6-7-16-39(38)45-41(44(43)46)23-28-47(50-45,35-13-4-3-5-14-35)36-19-21-37(22-20-36)49-31-26-34(27-32-49)12-10-11-33-24-29-48-30-25-33/h3-9,13-23,28,33-34,48H,10-12,24-27,29-32H2,1-2H3
InChIKeyKGLZFKFASQTDOV-UHFFFAOYSA-N
XLogP10.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.93
LogP ≤ 510.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine?
The IUPAC name of 1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine (CID 66632888) is 1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine.
What is the SMILES notation for 1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine?
The canonical SMILES for 1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine is CC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(N3CCC(CCCC4CCNCC4)CC3)cc2)C=C1.
What is the InChIKey of 1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine?
The InChIKey is KGLZFKFASQTDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N2O/c1-46(2)42-18-9-8-17-40(42)43-38-15-6-7-16-39(38)45-41(44(43)46)23-28-47(50-45,35-13-4-3-5-14-35)36-19-21-37(22-20-36)49-31-26-34(27-32-49)12-10-11-33-24-29-48-30-25-33/h3-9,13-23,28,33-34,48H,10-12,24-27,29-32H2,1-2H3.
What are the key properties of 1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine?
1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine has a molecular weight of 658.93 g/mol, XLogP of 10.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]-4-(3-piperidin-4-ylpropyl)piperidine is sourced from PubChem (CID 66632888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).