1-[4-(10-methoxy-21,21-dimethyl-5-phenyl-11-piperidin-1-yl-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-piperidin-1-ylpiperidine

C50H55N3O2 — CID 69002569

IUPAC1-[4-(10-methoxy-21,21-dimethyl-5-phenyl-11-piperidin-1-yl-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-piperidin-1-ylpiperidine
SMILESCOc1cc2c3c(c4c(c2cc1N1CCCCC1)-c1ccccc1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCC(N4CCCCC4)CC2)cc1)O3
InChIInChI=1S/C50H55N3O2/c1-49(2)43-18-10-9-17-39(43)46-41-33-44(53-29-13-6-14-30-53)45(54-3)34-42(41)48-40(47(46)49)23-26-50(55-48,35-15-7-4-8-16-35)36-19-21-37(22-20-36)52-31-24-38(25-32-52)51-27-11-5-12-28-51/h4,7-10,15-23,26,33-34,38H,5-6,11-14,24-25,27-32H2,1-3H3
InChIKeyAGXMIPZVRAAGRZ-UHFFFAOYSA-N
MW730.01 g/mol
LogP10.95
Rot. Bonds6

About 1-[4-(10-methoxy-21,21-dimethyl-5-phenyl-11-piperidin-1-yl-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-piperidin-1-ylpiperidine

1-[4-(10-methoxy-21,21-dimethyl-5-phenyl-11-piperidin-1-yl-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-piperidin-1-ylpiperidine (PubChem CID 69002569) has the molecular formula C50H55N3O2 and a molecular weight of 730.01 g/mol. Its IUPAC name is 1-[4-(10-methoxy-21,21-dimethyl-5-phenyl-11-piperidin-1-yl-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-piperidin-1-ylpiperidine.

Molecular Properties

Compound Name1-[4-(10-methoxy-21,21-dimethyl-5-phenyl-11-piperidin-1-yl-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-piperidin-1-ylpiperidine
PubChem CID69002569
Molecular FormulaC50H55N3O2
Molecular Weight730.01 g/mol
Exact Mass729.43
IUPAC Name1-[4-(10-methoxy-21,21-dimethyl-5-phenyl-11-piperidin-1-yl-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-piperidin-1-ylpiperidine
SMILESCOc1cc2c3c(c4c(c2cc1N1CCCCC1)-c1ccccc1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCC(N4CCCCC4)CC2)cc1)O3
InChIInChI=1S/C50H55N3O2/c1-49(2)43-18-10-9-17-39(43)46-41-33-44(53-29-13-6-14-30-53)45(54-3)34-42(41)48-40(47(46)49)23-26-50(55-48,35-15-7-4-8-16-35)36-19-21-37(22-20-36)52-31-24-38(25-32-52)51-27-11-5-12-28-51/h4,7-10,15-23,26,33-34,38H,5-6,11-14,24-25,27-32H2,1-3H3
InChIKeyAGXMIPZVRAAGRZ-UHFFFAOYSA-N
XLogP10.95
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.01
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(10-methoxy-21,21-dimethyl-5-phenyl-11-piperidin-1-yl-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-piperidin-1-ylpiperidine with MolForge

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Related Compounds

4-[4-(10-methoxy-21,21-dimethyl-11-morpholin-4-yl-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]morpholine
CID 168851518
1-[4-[10,11-dimethoxy-21,21-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-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]pyrrolidine
CID 167163820
4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine
CID 66935735
[4-[4-[10-methoxy-21,21-dimethyl-5-phenyl-5-[4-(4-phenylpiperazin-1-yl)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-11-yl]piperazin-1-yl]phenyl] 4-(oxan-2-yloxy)benzoate
CID 87352704
2-[4-[10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-11-piperidin-1-yl-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]phenoxy]ethanol
CID 67173072
4-[4-[10-methoxy-21,21-dimethyl-5-(4-methylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-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]morpholine
CID 122576991
2-[[1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-11-yl]piperidin-4-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 59700344
4-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-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]phenol
CID 122579386
4-[4-[10-methoxy-5-(4-methoxyphenyl)-18,21,21-trimethyl-11-morpholin-4-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]morpholine
CID 170015708
3-[(2Z)-2-(carboxymethylidene)-1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-11-yl]piperidin-3-yl]propanoic acid
CID 166731044
1-[4-[5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]piperidine
CID 168851552
10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile
CID 169307240

Frequently Asked Questions

What is the IUPAC name of 1-[4-(10-methoxy-21,21-dimethyl-5-phenyl-11-piperidin-1-yl-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-piperidin-1-ylpiperidine?
The IUPAC name of 1-[4-(10-methoxy-21,21-dimethyl-5-phenyl-11-piperidin-1-yl-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-piperidin-1-ylpiperidine (CID 69002569) is 1-[4-(10-methoxy-21,21-dimethyl-5-phenyl-11-piperidin-1-yl-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-piperidin-1-ylpiperidine.
What is the SMILES notation for 1-[4-(10-methoxy-21,21-dimethyl-5-phenyl-11-piperidin-1-yl-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-piperidin-1-ylpiperidine?
The canonical SMILES for 1-[4-(10-methoxy-21,21-dimethyl-5-phenyl-11-piperidin-1-yl-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-piperidin-1-ylpiperidine is COc1cc2c3c(c4c(c2cc1N1CCCCC1)-c1ccccc1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCC(N4CCCCC4)CC2)cc1)O3.
What is the InChIKey of 1-[4-(10-methoxy-21,21-dimethyl-5-phenyl-11-piperidin-1-yl-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-piperidin-1-ylpiperidine?
The InChIKey is AGXMIPZVRAAGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55N3O2/c1-49(2)43-18-10-9-17-39(43)46-41-33-44(53-29-13-6-14-30-53)45(54-3)34-42(41)48-40(47(46)49)23-26-50(55-48,35-15-7-4-8-16-35)36-19-21-37(22-20-36)52-31-24-38(25-32-52)51-27-11-5-12-28-51/h4,7-10,15-23,26,33-34,38H,5-6,11-14,24-25,27-32H2,1-3H3.
What are the key properties of 1-[4-(10-methoxy-21,21-dimethyl-5-phenyl-11-piperidin-1-yl-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-piperidin-1-ylpiperidine?
1-[4-(10-methoxy-21,21-dimethyl-5-phenyl-11-piperidin-1-yl-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-piperidin-1-ylpiperidine has a molecular weight of 730.01 g/mol, XLogP of 10.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(10-methoxy-21,21-dimethyl-5-phenyl-11-piperidin-1-yl-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-piperidin-1-ylpiperidine is sourced from PubChem (CID 69002569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).