4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol

C18H17N5O4 — CID 135952928

IUPAC4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol
SMILESNC1=NC(c2ccc(O)c(O)c2)n2c(nc3cc4c(cc32)OCCCO4)N1
InChIInChI=1S/C18H17N5O4/c19-17-21-16(9-2-3-12(24)13(25)6-9)23-11-8-15-14(26-4-1-5-27-15)7-10(11)20-18(23)22-17/h2-3,6-8,16,24-25H,1,4-5H2,(H3,19,20,21,22)
InChIKeyDNGNYQZOXLZLJX-UHFFFAOYSA-N
MW367.37 g/mol
LogP1.90
Rot. Bonds1

About 4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol

4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol (PubChem CID 135952928) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol
PubChem CID135952928
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol
SMILESNC1=NC(c2ccc(O)c(O)c2)n2c(nc3cc4c(cc32)OCCCO4)N1
InChIInChI=1S/C18H17N5O4/c19-17-21-16(9-2-3-12(24)13(25)6-9)23-11-8-15-14(26-4-1-5-27-15)7-10(11)20-18(23)22-17/h2-3,6-8,16,24-25H,1,4-5H2,(H3,19,20,21,22)
InChIKeyDNGNYQZOXLZLJX-UHFFFAOYSA-N
XLogP1.90
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol?
The IUPAC name of 4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol (CID 135952928) is 4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol?
The canonical SMILES for 4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol is NC1=NC(c2ccc(O)c(O)c2)n2c(nc3cc4c(cc32)OCCCO4)N1.
What is the InChIKey of 4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol?
The InChIKey is DNGNYQZOXLZLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c19-17-21-16(9-2-3-12(24)13(25)6-9)23-11-8-15-14(26-4-1-5-27-15)7-10(11)20-18(23)22-17/h2-3,6-8,16,24-25H,1,4-5H2,(H3,19,20,21,22).
What are the key properties of 4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol?
4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol has a molecular weight of 367.37 g/mol, XLogP of 1.90, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol is sourced from PubChem (CID 135952928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).