15-amino-13-(3,4-dimethoxyphenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one

C27H24N2O5 — CID 72708141

IUPAC15-amino-13-(3,4-dimethoxyphenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one
SMILESCOc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc1OC
InChIInChI=1S/C27H24N2O5/c1-31-19-12-11-14(13-20(19)32-2)21-22-24(28)15-7-3-5-9-17(15)29-26(22)34-25-16-8-4-6-10-18(16)33-27(30)23(21)25/h4,6,8,10-13,21H,3,5,7,9H2,1-2H3,(H2,28,29)
InChIKeyVDZUTMLPMJJFJD-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.95
Rot. Bonds3

About 15-amino-13-(3,4-dimethoxyphenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one

15-amino-13-(3,4-dimethoxyphenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one (PubChem CID 72708141) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 15-amino-13-(3,4-dimethoxyphenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one.

Molecular Properties

Compound Name15-amino-13-(3,4-dimethoxyphenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one
PubChem CID72708141
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name15-amino-13-(3,4-dimethoxyphenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one
SMILESCOc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc1OC
InChIInChI=1S/C27H24N2O5/c1-31-19-12-11-14(13-20(19)32-2)21-22-24(28)15-7-3-5-9-17(15)29-26(22)34-25-16-8-4-6-10-18(16)33-27(30)23(21)25/h4,6,8,10-13,21H,3,5,7,9H2,1-2H3,(H2,28,29)
InChIKeyVDZUTMLPMJJFJD-UHFFFAOYSA-N
XLogP4.95
TPSA96.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 15-amino-13-(3,4-dimethoxyphenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-amino-13-(3,4-dimethoxyphenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one?
The IUPAC name of 15-amino-13-(3,4-dimethoxyphenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one (CID 72708141) is 15-amino-13-(3,4-dimethoxyphenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one.
What is the SMILES notation for 15-amino-13-(3,4-dimethoxyphenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one?
The canonical SMILES for 15-amino-13-(3,4-dimethoxyphenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one is COc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc1OC.
What is the InChIKey of 15-amino-13-(3,4-dimethoxyphenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one?
The InChIKey is VDZUTMLPMJJFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-31-19-12-11-14(13-20(19)32-2)21-22-24(28)15-7-3-5-9-17(15)29-26(22)34-25-16-8-4-6-10-18(16)33-27(30)23(21)25/h4,6,8,10-13,21H,3,5,7,9H2,1-2H3,(H2,28,29).
What are the key properties of 15-amino-13-(3,4-dimethoxyphenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one?
15-amino-13-(3,4-dimethoxyphenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one has a molecular weight of 456.50 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-13-(3,4-dimethoxyphenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one is sourced from PubChem (CID 72708141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).