15-amino-13-(3,4,5-trimethoxyphenyl)-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

C28H26N2O6 — CID 72708142

IUPAC15-amino-13-(3,4,5-trimethoxyphenyl)-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
SMILESCOc1cc(C2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc(OC)c1OC
InChIInChI=1S/C28H26N2O6/c1-32-19-12-14(13-20(33-2)26(19)34-3)21-22-24(29)15-8-4-6-10-17(15)30-27(22)36-25-16-9-5-7-11-18(16)35-28(31)23(21)25/h5,7,9,11-13,21H,4,6,8,10H2,1-3H3,(H2,29,30)
InChIKeyZUQNTNSEANZUTB-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.96
Rot. Bonds4

About 15-amino-13-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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 72708142) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is 15-amino-13-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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 CID72708142
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name15-amino-13-(3,4,5-trimethoxyphenyl)-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
SMILESCOc1cc(C2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc(OC)c1OC
InChIInChI=1S/C28H26N2O6/c1-32-19-12-14(13-20(33-2)26(19)34-3)21-22-24(29)15-8-4-6-10-17(15)30-27(22)36-25-16-9-5-7-11-18(16)35-28(31)23(21)25/h5,7,9,11-13,21H,4,6,8,10H2,1-3H3,(H2,29,30)
InChIKeyZUQNTNSEANZUTB-UHFFFAOYSA-N
XLogP4.96
TPSA106.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 15-amino-13-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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 72708142) is 15-amino-13-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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 COc1cc(C2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc(OC)c1OC.
What is the InChIKey of 15-amino-13-(3,4,5-trimethoxyphenyl)-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 ZUQNTNSEANZUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-32-19-12-14(13-20(33-2)26(19)34-3)21-22-24(29)15-8-4-6-10-17(15)30-27(22)36-25-16-9-5-7-11-18(16)35-28(31)23(21)25/h5,7,9,11-13,21H,4,6,8,10H2,1-3H3,(H2,29,30).
What are the key properties of 15-amino-13-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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 486.52 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-13-(3,4,5-trimethoxyphenyl)-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 72708142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).