13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one

C19H17NO5 — CID 162874032

IUPAC13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
SMILESCOc1ccc2cc3c4c(c(CO)c(OC)c(OC)c4c2c1)C(=O)N3
InChIInChI=1S/C19H17NO5/c1-23-10-5-4-9-6-13-16-14(11(9)7-10)18(25-3)17(24-2)12(8-21)15(16)19(22)20-13/h4-7,21H,8H2,1-3H3,(H,20,22)
InChIKeySEFRVZVTQHSNOP-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.08
Rot. Bonds4

About 13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one

13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one (PubChem CID 162874032) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one.

Molecular Properties

Compound Name13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
PubChem CID162874032
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
SMILESCOc1ccc2cc3c4c(c(CO)c(OC)c(OC)c4c2c1)C(=O)N3
InChIInChI=1S/C19H17NO5/c1-23-10-5-4-9-6-13-16-14(11(9)7-10)18(25-3)17(24-2)12(8-21)15(16)19(22)20-13/h4-7,21H,8H2,1-3H3,(H,20,22)
InChIKeySEFRVZVTQHSNOP-UHFFFAOYSA-N
XLogP3.08
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one with MolForge

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Related Compounds

14-(hydroxymethyl)-13,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
CID 163027933
13-hydroxy-14-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one
CID 162980534
4-hydroxy-13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
CID 10314215
4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
CID 14526428
14-hydroxy-12-imino-15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-one
CID 136900125
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
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Frequently Asked Questions

What is the IUPAC name of 13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one?
The IUPAC name of 13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one (CID 162874032) is 13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one.
What is the SMILES notation for 13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one?
The canonical SMILES for 13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one is COc1ccc2cc3c4c(c(CO)c(OC)c(OC)c4c2c1)C(=O)N3.
What is the InChIKey of 13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one?
The InChIKey is SEFRVZVTQHSNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-23-10-5-4-9-6-13-16-14(11(9)7-10)18(25-3)17(24-2)12(8-21)15(16)19(22)20-13/h4-7,21H,8H2,1-3H3,(H,20,22).
What are the key properties of 13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one?
13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one has a molecular weight of 339.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(hydroxymethyl)-4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one is sourced from PubChem (CID 162874032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).