13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine

C19H19N5O2 — CID 135799554

IUPAC13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
SMILESCc1ccc(C2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)cc1
InChIInChI=1S/C19H19N5O2/c1-11-3-5-12(6-4-11)17-22-18(20)23-19-21-13-9-15-16(10-14(13)24(17)19)26-8-2-7-25-15/h3-6,9-10,17H,2,7-8H2,1H3,(H3,20,21,22,23)
InChIKeyQILPJRLOJSLPCF-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.79
Rot. Bonds1

About 13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine

13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine (PubChem CID 135799554) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine.

Molecular Properties

Compound Name13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
PubChem CID135799554
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
SMILESCc1ccc(C2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)cc1
InChIInChI=1S/C19H19N5O2/c1-11-3-5-12(6-4-11)17-22-18(20)23-19-21-13-9-15-16(10-14(13)24(17)19)26-8-2-7-25-15/h3-6,9-10,17H,2,7-8H2,1H3,(H3,20,21,22,23)
InChIKeyQILPJRLOJSLPCF-UHFFFAOYSA-N
XLogP2.79
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The IUPAC name of 13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine (CID 135799554) is 13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine.
What is the SMILES notation for 13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The canonical SMILES for 13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine is Cc1ccc(C2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)cc1.
What is the InChIKey of 13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The InChIKey is QILPJRLOJSLPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-11-3-5-12(6-4-11)17-22-18(20)23-19-21-13-9-15-16(10-14(13)24(17)19)26-8-2-7-25-15/h3-6,9-10,17H,2,7-8H2,1H3,(H3,20,21,22,23).
What are the key properties of 13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine has a molecular weight of 349.39 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine is sourced from PubChem (CID 135799554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).