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

C43H42N2O4 — CID 168851518

IUPAC4-[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
SMILESCOc1cc2c3c(c4c(c2cc1N1CCOCC1)-c1ccccc1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)O3
InChIInChI=1S/C43H42N2O4/c1-42(2)36-12-8-7-11-32(36)39-34-27-37(45-21-25-48-26-22-45)38(46-3)28-35(34)41-33(40(39)42)17-18-43(49-41,29-9-5-4-6-10-29)30-13-15-31(16-14-30)44-19-23-47-24-20-44/h4-18,27-28H,19-26H2,1-3H3
InChIKeyDIJLSQDHVJUCER-UHFFFAOYSA-N
MW650.82 g/mol
LogP8.18
Rot. Bonds5

About 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

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 (PubChem CID 168851518) has the molecular formula C43H42N2O4 and a molecular weight of 650.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID168851518
Molecular FormulaC43H42N2O4
Molecular Weight650.82 g/mol
Exact Mass650.31
IUPAC Name4-[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
SMILESCOc1cc2c3c(c4c(c2cc1N1CCOCC1)-c1ccccc1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)O3
InChIInChI=1S/C43H42N2O4/c1-42(2)36-12-8-7-11-32(36)39-34-27-37(45-21-25-48-26-22-45)38(46-3)28-35(34)41-33(40(39)42)17-18-43(49-41,29-9-5-4-6-10-29)30-13-15-31(16-14-30)44-19-23-47-24-20-44/h4-18,27-28H,19-26H2,1-3H3
InChIKeyDIJLSQDHVJUCER-UHFFFAOYSA-N
XLogP8.18
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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
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-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine
CID 168851584
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
4-[18-chloro-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(20),16,18-nonaen-11-yl]morpholine
CID 168851830
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-[[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-[21,21-diethyl-10-methoxy-11-morpholin-4-yl-5-(4-morpholin-4-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]-N,N-dipropylaniline
CID 170318496

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c3c(c4c(c2cc1N1CCOCC1)-c1ccccc1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)O3.
What is the InChIKey of 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?
The InChIKey is DIJLSQDHVJUCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N2O4/c1-42(2)36-12-8-7-11-32(36)39-34-27-37(45-21-25-48-26-22-45)38(46-3)28-35(34)41-33(40(39)42)17-18-43(49-41,29-9-5-4-6-10-29)30-13-15-31(16-14-30)44-19-23-47-24-20-44/h4-18,27-28H,19-26H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 650.82 g/mol, XLogP of 8.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168851518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).