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

C44H44N2O3 — CID 167163820

IUPAC1-[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
SMILESCOc1cc2c3c(c4c(c2cc1OC)-c1ccccc1C4(C)C)C=CC(c1ccc(N2CCCC2)cc1)(c1ccc(N2CCCC2)cc1)O3
InChIInChI=1S/C44H44N2O3/c1-43(2)37-12-6-5-11-33(37)40-35-27-38(47-3)39(48-4)28-36(35)42-34(41(40)43)21-22-44(49-42,29-13-17-31(18-14-29)45-23-7-8-24-45)30-15-19-32(20-16-30)46-25-9-10-26-46/h5-6,11-22,27-28H,7-10,23-26H2,1-4H3
InChIKeyKUEZFHMPPVBMLD-UHFFFAOYSA-N
MW648.85 g/mol
LogP9.71
Rot. Bonds6

About 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

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 (PubChem CID 167163820) has the molecular formula C44H44N2O3 and a molecular weight of 648.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167163820
Molecular FormulaC44H44N2O3
Molecular Weight648.85 g/mol
Exact Mass648.34
IUPAC Name1-[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
SMILESCOc1cc2c3c(c4c(c2cc1OC)-c1ccccc1C4(C)C)C=CC(c1ccc(N2CCCC2)cc1)(c1ccc(N2CCCC2)cc1)O3
InChIInChI=1S/C44H44N2O3/c1-43(2)37-12-6-5-11-33(37)40-35-27-38(47-3)39(48-4)28-36(35)42-34(41(40)43)21-22-44(49-42,29-13-17-31(18-14-29)45-23-7-8-24-45)30-15-19-32(20-16-30)46-25-9-10-26-46/h5-6,11-22,27-28H,7-10,23-26H2,1-4H3
InChIKeyKUEZFHMPPVBMLD-UHFFFAOYSA-N
XLogP9.71
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 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 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-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
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
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-(10,11-dimethoxy-21,21-dimethyl-5-quinazolin-2-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]morpholine
CID 169290987
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-[21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-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 168851743
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-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 169290879
4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine
CID 59480281
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c3c(c4c(c2cc1OC)-c1ccccc1C4(C)C)C=CC(c1ccc(N2CCCC2)cc1)(c1ccc(N2CCCC2)cc1)O3.
What is the InChIKey of 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?
The InChIKey is KUEZFHMPPVBMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O3/c1-43(2)37-12-6-5-11-33(37)40-35-27-38(47-3)39(48-4)28-36(35)42-34(41(40)43)21-22-44(49-42,29-13-17-31(18-14-29)45-23-7-8-24-45)30-15-19-32(20-16-30)46-25-9-10-26-46/h5-6,11-22,27-28H,7-10,23-26H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 648.85 g/mol, XLogP of 9.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167163820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).