9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene

C27H28N2O2 — CID 50938998

IUPAC9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene
SMILESCOc1ccc(C2=NC3c4c(ccc5c4CCCC5(C)C)-c4occ(C)c4C3N2)cc1
InChIInChI=1S/C27H28N2O2/c1-15-14-31-25-19-11-12-20-18(6-5-13-27(20,2)3)22(19)24-23(21(15)25)28-26(29-24)16-7-9-17(30-4)10-8-16/h7-12,14,23-24H,5-6,13H2,1-4H3,(H,28,29)
InChIKeyVUPGAKGAXKVAFT-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.02
Rot. Bonds2

About 9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene

9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene (PubChem CID 50938998) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene
PubChem CID50938998
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene
SMILESCOc1ccc(C2=NC3c4c(ccc5c4CCCC5(C)C)-c4occ(C)c4C3N2)cc1
InChIInChI=1S/C27H28N2O2/c1-15-14-31-25-19-11-12-20-18(6-5-13-27(20,2)3)22(19)24-23(21(15)25)28-26(29-24)16-7-9-17(30-4)10-8-16/h7-12,14,23-24H,5-6,13H2,1-4H3,(H,28,29)
InChIKeyVUPGAKGAXKVAFT-UHFFFAOYSA-N
XLogP6.02
TPSA46.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene?
The IUPAC name of 9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene (CID 50938998) is 9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene.
What is the SMILES notation for 9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene?
The canonical SMILES for 9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene is COc1ccc(C2=NC3c4c(ccc5c4CCCC5(C)C)-c4occ(C)c4C3N2)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene?
The InChIKey is VUPGAKGAXKVAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-15-14-31-25-19-11-12-20-18(6-5-13-27(20,2)3)22(19)24-23(21(15)25)28-26(29-24)16-7-9-17(30-4)10-8-16/h7-12,14,23-24H,5-6,13H2,1-4H3,(H,28,29).
What are the key properties of 9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene?
9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene has a molecular weight of 412.53 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene is sourced from PubChem (CID 50938998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).