13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one

C26H23NO5 — CID 10993680

IUPAC13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
SMILESCOc1ccc(CN2C(=O)c3c(OC)c(OC)c(OC)c4c3c2cc2ccccc24)cc1
InChIInChI=1S/C26H23NO5/c1-29-17-11-9-15(10-12-17)14-27-19-13-16-7-5-6-8-18(16)20-21(19)22(26(27)28)24(31-3)25(32-4)23(20)30-2/h5-13H,14H2,1-4H3
InChIKeyPTWAVGOTOXFNNA-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.19
Rot. Bonds6

About 13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one

13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one (PubChem CID 10993680) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is 13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one.

Molecular Properties

Compound Name13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
PubChem CID10993680
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
SMILESCOc1ccc(CN2C(=O)c3c(OC)c(OC)c(OC)c4c3c2cc2ccccc24)cc1
InChIInChI=1S/C26H23NO5/c1-29-17-11-9-15(10-12-17)14-27-19-13-16-7-5-6-8-18(16)20-21(19)22(26(27)28)24(31-3)25(32-4)23(20)30-2/h5-13H,14H2,1-4H3
InChIKeyPTWAVGOTOXFNNA-UHFFFAOYSA-N
XLogP5.19
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one?
The IUPAC name of 13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one (CID 10993680) is 13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one.
What is the SMILES notation for 13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one?
The canonical SMILES for 13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one is COc1ccc(CN2C(=O)c3c(OC)c(OC)c(OC)c4c3c2cc2ccccc24)cc1.
What is the InChIKey of 13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one?
The InChIKey is PTWAVGOTOXFNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-29-17-11-9-15(10-12-17)14-27-19-13-16-7-5-6-8-18(16)20-21(19)22(26(27)28)24(31-3)25(32-4)23(20)30-2/h5-13H,14H2,1-4H3.
What are the key properties of 13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one?
13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one has a molecular weight of 429.47 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one is sourced from PubChem (CID 10993680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).