1-[4-[18-isocyano-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-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

C45H43N3O — CID 168851850

IUPAC1-[4-[18-isocyano-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-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)(c1ccc(N2CCCCC2)cc1)C=C3
InChIInChI=1S/C45H43N3O/c1-44(2)40-30-33(46-3)18-23-38(40)41-36-12-6-7-13-37(36)43-39(42(41)44)24-25-45(49-43,31-14-19-34(20-15-31)47-26-8-4-9-27-47)32-16-21-35(22-17-32)48-28-10-5-11-29-48/h6-7,12-25,30H,4-5,8-11,26-29H2,1-2H3
InChIKeyNUXBGABWGXCSRQ-UHFFFAOYSA-N
MW641.86 g/mol
LogP11.03
Rot. Bonds4

About 1-[4-[18-isocyano-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-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-(4-piperidin-1-ylphenyl)-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 168851850) has the molecular formula C45H43N3O and a molecular weight of 641.86 g/mol. Its IUPAC name is 1-[4-[18-isocyano-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-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 Name1-[4-[18-isocyano-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-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 CID168851850
Molecular FormulaC45H43N3O
Molecular Weight641.86 g/mol
Exact Mass641.34
IUPAC Name1-[4-[18-isocyano-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-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)(c1ccc(N2CCCCC2)cc1)C=C3
InChIInChI=1S/C45H43N3O/c1-44(2)40-30-33(46-3)18-23-38(40)41-36-12-6-7-13-37(36)43-39(42(41)44)24-25-45(49-43,31-14-19-34(20-15-31)47-26-8-4-9-27-47)32-16-21-35(22-17-32)48-28-10-5-11-29-48/h6-7,12-25,30H,4-5,8-11,26-29H2,1-2H3
InChIKeyNUXBGABWGXCSRQ-UHFFFAOYSA-N
XLogP11.03
TPSA20.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.86
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[4-[18-isocyano-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-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 with MolForge

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Related Compounds

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
1-[4-[18-fluoro-5-(4-fluorophenyl)-21,21-dimethyl-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 58184610
4-(18-isocyano-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(20),16,18-nonaen-5-yl)-N,N-dimethylaniline
CID 168851514
4-[4-[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-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]morpholine
CID 168851616
1-[4-[5-(9,9-diphenylfluoren-2-yl)-21,21-diethyl-18-isocyano-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 171403325
4-[4-(18,21,21-trimethyl-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-nonaen-5-yl)phenyl]morpholine
CID 142468683
1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-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 170015470
1-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-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 168851560
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
5-dibenzofuran-2-yl-18-isocyano-5-(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(20),16,18-nonaene
CID 168851801
1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine
CID 58184620
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[18-isocyano-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-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-(4-piperidin-1-ylphenyl)-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 168851850) is 1-[4-[18-isocyano-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-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-(4-piperidin-1-ylphenyl)-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-(4-piperidin-1-ylphenyl)-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)(c1ccc(N2CCCCC2)cc1)C=C3.
What is the InChIKey of 1-[4-[18-isocyano-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-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 NUXBGABWGXCSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N3O/c1-44(2)40-30-33(46-3)18-23-38(40)41-36-12-6-7-13-37(36)43-39(42(41)44)24-25-45(49-43,31-14-19-34(20-15-31)47-26-8-4-9-27-47)32-16-21-35(22-17-32)48-28-10-5-11-29-48/h6-7,12-25,30H,4-5,8-11,26-29H2,1-2H3.
What are the key properties of 1-[4-[18-isocyano-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-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-(4-piperidin-1-ylphenyl)-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 641.86 g/mol, XLogP of 11.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[18-isocyano-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-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 168851850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).