1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine

C48H49NO3 — CID 70806246

IUPAC1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine
SMILESCOc1ccc(C2(c3ccc(N4CC=CCC4)cc3)C=Cc3c4c(c5ccc(OC)cc5c3O2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C48H49NO3/c1-45(2)29-46(3,4)31-47(30-45)41-13-9-8-12-38(41)42-37-23-22-36(51-6)28-40(37)44-39(43(42)47)24-25-48(52-44,33-16-20-35(50-5)21-17-33)32-14-18-34(19-15-32)49-26-10-7-11-27-49/h7-10,12-25,28H,11,26-27,29-31H2,1-6H3
InChIKeyYZXIWUZVMXPVRT-UHFFFAOYSA-N
MW687.92 g/mol
LogP11.48
Rot. Bonds5

About 1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine

1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine (PubChem CID 70806246) has the molecular formula C48H49NO3 and a molecular weight of 687.92 g/mol. Its IUPAC name is 1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine
PubChem CID70806246
Molecular FormulaC48H49NO3
Molecular Weight687.92 g/mol
Exact Mass687.37
IUPAC Name1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine
SMILESCOc1ccc(C2(c3ccc(N4CC=CCC4)cc3)C=Cc3c4c(c5ccc(OC)cc5c3O2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C48H49NO3/c1-45(2)29-46(3,4)31-47(30-45)41-13-9-8-12-38(41)42-37-23-22-36(51-6)28-40(37)44-39(43(42)47)24-25-48(52-44,33-16-20-35(50-5)21-17-33)32-14-18-34(19-15-32)49-26-10-7-11-27-49/h7-10,12-25,28H,11,26-27,29-31H2,1-6H3
InChIKeyYZXIWUZVMXPVRT-UHFFFAOYSA-N
XLogP11.48
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.92
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine (CID 70806246) is 1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine is COc1ccc(C2(c3ccc(N4CC=CCC4)cc3)C=Cc3c4c(c5ccc(OC)cc5c3O2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.
What is the InChIKey of 1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine?
The InChIKey is YZXIWUZVMXPVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49NO3/c1-45(2)29-46(3,4)31-47(30-45)41-13-9-8-12-38(41)42-37-23-22-36(51-6)28-40(37)44-39(43(42)47)24-25-48(52-44,33-16-20-35(50-5)21-17-33)32-14-18-34(19-15-32)49-26-10-7-11-27-49/h7-10,12-25,28H,11,26-27,29-31H2,1-6H3.
What are the key properties of 1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine?
1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine has a molecular weight of 687.92 g/mol, XLogP of 11.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 70806246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).