12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one

C29H23NO5 — CID 91962315

IUPAC12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
SMILESCOc1cc(C2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc(OC)c1OC
InChIInChI=1S/C29H23NO5/c1-32-22-14-17(15-23(33-2)28(22)34-3)27-26-25(19-10-6-7-11-21(19)35-29(26)31)24-18-9-5-4-8-16(18)12-13-20(24)30-27/h4-15,27,30H,1-3H3
InChIKeyLWVCZVINEQSUJA-UHFFFAOYSA-N
MW465.51 g/mol
LogP6.15
Rot. Bonds4

About 12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one

12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one (PubChem CID 91962315) has the molecular formula C29H23NO5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one.

Molecular Properties

Compound Name12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
PubChem CID91962315
Molecular FormulaC29H23NO5
Molecular Weight465.51 g/mol
Exact Mass465.16
IUPAC Name12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
SMILESCOc1cc(C2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc(OC)c1OC
InChIInChI=1S/C29H23NO5/c1-32-22-14-17(15-23(33-2)28(22)34-3)27-26-25(19-10-6-7-11-21(19)35-29(26)31)24-18-9-5-4-8-16(18)12-13-20(24)30-27/h4-15,27,30H,1-3H3
InChIKeyLWVCZVINEQSUJA-UHFFFAOYSA-N
XLogP6.15
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?
The IUPAC name of 12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one (CID 91962315) is 12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one.
What is the SMILES notation for 12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?
The canonical SMILES for 12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one is COc1cc(C2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc(OC)c1OC.
What is the InChIKey of 12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?
The InChIKey is LWVCZVINEQSUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO5/c1-32-22-14-17(15-23(33-2)28(22)34-3)27-26-25(19-10-6-7-11-21(19)35-29(26)31)24-18-9-5-4-8-16(18)12-13-20(24)30-27/h4-15,27,30H,1-3H3.
What are the key properties of 12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?
12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one has a molecular weight of 465.51 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one is sourced from PubChem (CID 91962315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).