13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C29H23NO — CID 59572331

IUPAC13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESCc1cc(C)c(N2c3ccc4ccccc4c3Oc3ccc4ccccc4c32)c(C)c1
InChIInChI=1S/C29H23NO/c1-18-16-19(2)27(20(3)17-18)30-25-14-12-22-9-5-7-11-24(22)29(25)31-26-15-13-21-8-4-6-10-23(21)28(26)30/h4-17H,1-3H3
InChIKeySSPVYFUDEPDRBZ-UHFFFAOYSA-N
MW401.51 g/mol
LogP8.49
Rot. Bonds1

About 13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 59572331) has the molecular formula C29H23NO and a molecular weight of 401.51 g/mol. Its IUPAC name is 13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID59572331
Molecular FormulaC29H23NO
Molecular Weight401.51 g/mol
Exact Mass401.18
IUPAC Name13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESCc1cc(C)c(N2c3ccc4ccccc4c3Oc3ccc4ccccc4c32)c(C)c1
InChIInChI=1S/C29H23NO/c1-18-16-19(2)27(20(3)17-18)30-25-14-12-22-9-5-7-11-24(22)29(25)31-26-15-13-21-8-4-6-10-23(21)28(26)30/h4-17H,1-3H3
InChIKeySSPVYFUDEPDRBZ-UHFFFAOYSA-N
XLogP8.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 59572331) is 13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is Cc1cc(C)c(N2c3ccc4ccccc4c3Oc3ccc4ccccc4c32)c(C)c1.
What is the InChIKey of 13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is SSPVYFUDEPDRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO/c1-18-16-19(2)27(20(3)17-18)30-25-14-12-22-9-5-7-11-24(22)29(25)31-26-15-13-21-8-4-6-10-23(21)28(26)30/h4-17H,1-3H3.
What are the key properties of 13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 401.51 g/mol, XLogP of 8.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 59572331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).