21-methyl-25-(4-morpholin-4-ylphenyl)-25-phenyl-24-oxa-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,22.023,28]octacosa-1(28),3,5,7,11,13,15,17,19,22,26-undecaene

C43H36N2O2 — CID 23573993

IUPAC21-methyl-25-(4-morpholin-4-ylphenyl)-25-phenyl-24-oxa-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,22.023,28]octacosa-1(28),3,5,7,11,13,15,17,19,22,26-undecaene
SMILESCn1ccc2c3c(c4c(c21)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C4)C1c2ccccc2CC1c1ccccc1-3
InChIInChI=1S/C43H36N2O2/c1-44-22-20-35-39-34-14-8-7-13-33(34)37-27-28-9-5-6-12-32(28)38(37)40(39)36-19-21-43(47-42(36)41(35)44,29-10-3-2-4-11-29)30-15-17-31(18-16-30)45-23-25-46-26-24-45/h2-22,37-38H,23-27H2,1H3
InChIKeyNAIGFJAKRYPNHD-UHFFFAOYSA-N
MW612.77 g/mol
LogP8.82
Rot. Bonds3

About 21-methyl-25-(4-morpholin-4-ylphenyl)-25-phenyl-24-oxa-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,22.023,28]octacosa-1(28),3,5,7,11,13,15,17,19,22,26-undecaene

21-methyl-25-(4-morpholin-4-ylphenyl)-25-phenyl-24-oxa-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,22.023,28]octacosa-1(28),3,5,7,11,13,15,17,19,22,26-undecaene (PubChem CID 23573993) has the molecular formula C43H36N2O2 and a molecular weight of 612.77 g/mol. Its IUPAC name is 21-methyl-25-(4-morpholin-4-ylphenyl)-25-phenyl-24-oxa-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,22.023,28]octacosa-1(28),3,5,7,11,13,15,17,19,22,26-undecaene.

Molecular Properties

Compound Name21-methyl-25-(4-morpholin-4-ylphenyl)-25-phenyl-24-oxa-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,22.023,28]octacosa-1(28),3,5,7,11,13,15,17,19,22,26-undecaene
PubChem CID23573993
Molecular FormulaC43H36N2O2
Molecular Weight612.77 g/mol
Exact Mass612.28
IUPAC Name21-methyl-25-(4-morpholin-4-ylphenyl)-25-phenyl-24-oxa-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,22.023,28]octacosa-1(28),3,5,7,11,13,15,17,19,22,26-undecaene
SMILESCn1ccc2c3c(c4c(c21)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C4)C1c2ccccc2CC1c1ccccc1-3
InChIInChI=1S/C43H36N2O2/c1-44-22-20-35-39-34-14-8-7-13-33(34)37-27-28-9-5-6-12-32(28)38(37)40(39)36-19-21-43(47-42(36)41(35)44,29-10-3-2-4-11-29)30-15-17-31(18-16-30)45-23-25-46-26-24-45/h2-22,37-38H,23-27H2,1H3
InChIKeyNAIGFJAKRYPNHD-UHFFFAOYSA-N
XLogP8.82
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 21-methyl-25-(4-morpholin-4-ylphenyl)-25-phenyl-24-oxa-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,22.023,28]octacosa-1(28),3,5,7,11,13,15,17,19,22,26-undecaene with MolForge

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Related Compounds

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CID 145764207

Frequently Asked Questions

What is the IUPAC name of 21-methyl-25-(4-morpholin-4-ylphenyl)-25-phenyl-24-oxa-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,22.023,28]octacosa-1(28),3,5,7,11,13,15,17,19,22,26-undecaene?
The IUPAC name of 21-methyl-25-(4-morpholin-4-ylphenyl)-25-phenyl-24-oxa-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,22.023,28]octacosa-1(28),3,5,7,11,13,15,17,19,22,26-undecaene (CID 23573993) is 21-methyl-25-(4-morpholin-4-ylphenyl)-25-phenyl-24-oxa-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,22.023,28]octacosa-1(28),3,5,7,11,13,15,17,19,22,26-undecaene.
What is the SMILES notation for 21-methyl-25-(4-morpholin-4-ylphenyl)-25-phenyl-24-oxa-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,22.023,28]octacosa-1(28),3,5,7,11,13,15,17,19,22,26-undecaene?
The canonical SMILES for 21-methyl-25-(4-morpholin-4-ylphenyl)-25-phenyl-24-oxa-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,22.023,28]octacosa-1(28),3,5,7,11,13,15,17,19,22,26-undecaene is Cn1ccc2c3c(c4c(c21)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C4)C1c2ccccc2CC1c1ccccc1-3.
What is the InChIKey of 21-methyl-25-(4-morpholin-4-ylphenyl)-25-phenyl-24-oxa-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,22.023,28]octacosa-1(28),3,5,7,11,13,15,17,19,22,26-undecaene?
The InChIKey is NAIGFJAKRYPNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N2O2/c1-44-22-20-35-39-34-14-8-7-13-33(34)37-27-28-9-5-6-12-32(28)38(37)40(39)36-19-21-43(47-42(36)41(35)44,29-10-3-2-4-11-29)30-15-17-31(18-16-30)45-23-25-46-26-24-45/h2-22,37-38H,23-27H2,1H3.
What are the key properties of 21-methyl-25-(4-morpholin-4-ylphenyl)-25-phenyl-24-oxa-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,22.023,28]octacosa-1(28),3,5,7,11,13,15,17,19,22,26-undecaene?
21-methyl-25-(4-morpholin-4-ylphenyl)-25-phenyl-24-oxa-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,22.023,28]octacosa-1(28),3,5,7,11,13,15,17,19,22,26-undecaene has a molecular weight of 612.77 g/mol, XLogP of 8.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyl-25-(4-morpholin-4-ylphenyl)-25-phenyl-24-oxa-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,22.023,28]octacosa-1(28),3,5,7,11,13,15,17,19,22,26-undecaene is sourced from PubChem (CID 23573993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).