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

C42H37N3O4 — CID 169290987

About 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

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 (PubChem CID 169290987) has the molecular formula C42H37N3O4 and a molecular weight of 647.78 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 169290987
• Molecular Formula: C42H37N3O4
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.28
• IUPAC Name: 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
• SMILES: COc1cc2c3c(c4c(c2cc1OC)-c1ccccc1C4(C)C)C=CC(c1ccc(N2CCOCC2)cc1)(c1ncc2ccccc2n1)O3
• InChI: InChI=1S/C42H37N3O4/c1-41(2)33-11-7-6-10-29(33)37-31-23-35(46-3)36(47-4)24-32(31)39-30(38(37)41)17-18-42(49-39,40-43-25-26-9-5-8-12-34(26)44-40)27-13-15-28(16-14-27)45-19-21-48-22-20-45/h5-18,23-25H,19-22H2,1-4H3
• InChIKey: LLRMKYNNSCQCIU-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 65.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc2c3c(c4c(c2cc1OC)-c1ccccc1C4(C)C)C=CC(c1ccc(N2CCOCC2)cc1)(c1ncc2ccccc2n1)O3.

What is the InChIKey of 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?

The InChIKey is LLRMKYNNSCQCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N3O4/c1-41(2)33-11-7-6-10-29(33)37-31-23-35(46-3)36(47-4)24-32(31)39-30(38(37)41)17-18-42(49-39,40-43-25-26-9-5-8-12-34(26)44-40)27-13-15-28(16-14-27)45-19-21-48-22-20-45/h5-18,23-25H,19-22H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 647.78 g/mol, XLogP of 8.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 169290987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).