5-(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)-3-methoxybenzene-1,2-diol

C19H19N5O5 — CID 135952945

IUPAC5-(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)-3-methoxybenzene-1,2-diol
SMILESCOc1cc(C2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)cc(O)c1O
InChIInChI=1S/C19H19N5O5/c1-27-15-6-9(5-12(25)16(15)26)17-22-18(20)23-19-21-10-7-13-14(8-11(10)24(17)19)29-4-2-3-28-13/h5-8,17,25-26H,2-4H2,1H3,(H3,20,21,22,23)
InChIKeyCISXYJMLZZDTLA-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.90
Rot. Bonds2

About 5-(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)-3-methoxybenzene-1,2-diol

5-(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)-3-methoxybenzene-1,2-diol (PubChem CID 135952945) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is 5-(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)-3-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name5-(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)-3-methoxybenzene-1,2-diol
PubChem CID135952945
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name5-(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)-3-methoxybenzene-1,2-diol
SMILESCOc1cc(C2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)cc(O)c1O
InChIInChI=1S/C19H19N5O5/c1-27-15-6-9(5-12(25)16(15)26)17-22-18(20)23-19-21-10-7-13-14(8-11(10)24(17)19)29-4-2-3-28-13/h5-8,17,25-26H,2-4H2,1H3,(H3,20,21,22,23)
InChIKeyCISXYJMLZZDTLA-UHFFFAOYSA-N
XLogP1.90
TPSA136.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(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)-3-methoxybenzene-1,2-diol?
The IUPAC name of 5-(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)-3-methoxybenzene-1,2-diol (CID 135952945) is 5-(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)-3-methoxybenzene-1,2-diol.
What is the SMILES notation for 5-(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)-3-methoxybenzene-1,2-diol?
The canonical SMILES for 5-(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)-3-methoxybenzene-1,2-diol is COc1cc(C2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)cc(O)c1O.
What is the InChIKey of 5-(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)-3-methoxybenzene-1,2-diol?
The InChIKey is CISXYJMLZZDTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-27-15-6-9(5-12(25)16(15)26)17-22-18(20)23-19-21-10-7-13-14(8-11(10)24(17)19)29-4-2-3-28-13/h5-8,17,25-26H,2-4H2,1H3,(H3,20,21,22,23).
What are the key properties of 5-(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)-3-methoxybenzene-1,2-diol?
5-(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)-3-methoxybenzene-1,2-diol has a molecular weight of 397.39 g/mol, XLogP of 1.90, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(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)-3-methoxybenzene-1,2-diol is sourced from PubChem (CID 135952945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).