9-N-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine

C39H36N12O3 — CID 123810605

IUPAC9-N-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine
SMILESCOc1cc(Nc2nc3c(OC)cccc3c3nc(CN4CCOc5ccccc54)nn23)cc2c1nc(N)n1nc(CN3CCCc4ccccc43)nc21
InChIInChI=1S/C39H36N12O3/c1-52-30-15-7-11-25-34(30)45-39(51-36(25)42-33(47-51)22-49-17-18-54-29-14-6-5-13-28(29)49)41-24-19-26-35(31(20-24)53-2)44-38(40)50-37(26)43-32(46-50)21-48-16-8-10-23-9-3-4-12-27(23)48/h3-7,9,11-15,19-20H,8,10,16-18,21-22H2,1-2H3,(H2,40,44)(H,41,45)
InChIKeyBNFOBRUWUUDIPT-UHFFFAOYSA-N
MW720.80 g/mol
LogP5.56
Rot. Bonds8

About 9-N-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine

9-N-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine (PubChem CID 123810605) has the molecular formula C39H36N12O3 and a molecular weight of 720.80 g/mol. Its IUPAC name is 9-N-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine.

Molecular Properties

Compound Name9-N-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine
PubChem CID123810605
Molecular FormulaC39H36N12O3
Molecular Weight720.80 g/mol
Exact Mass720.30
IUPAC Name9-N-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine
SMILESCOc1cc(Nc2nc3c(OC)cccc3c3nc(CN4CCOc5ccccc54)nn23)cc2c1nc(N)n1nc(CN3CCCc4ccccc43)nc21
InChIInChI=1S/C39H36N12O3/c1-52-30-15-7-11-25-34(30)45-39(51-36(25)42-33(47-51)22-49-17-18-54-29-14-6-5-13-28(29)49)41-24-19-26-35(31(20-24)53-2)44-38(40)50-37(26)43-32(46-50)21-48-16-8-10-23-9-3-4-12-27(23)48/h3-7,9,11-15,19-20H,8,10,16-18,21-22H2,1-2H3,(H2,40,44)(H,41,45)
InChIKeyBNFOBRUWUUDIPT-UHFFFAOYSA-N
XLogP5.56
TPSA158.38 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.80
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 9-N-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine with MolForge

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Related Compounds

7-methoxy-2-[[(2R)-2-methyl-4-phenylpiperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 90268061
7-methoxy-2-[[(2R)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 122182836
7-methoxy-2-[[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 122182837
7-methoxy-2-[[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 122182838
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
CID 134139694
2-[10-(2-phenoxyethyl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]-N-(piperidin-4-ylmethyl)quinolin-8-amine
CID 155531935
US11723908, Example 39
CID 146448630
US11723908, Example 40
CID 146448638
US11723908, Example 95
CID 146448646
5-(1-Methylpyrazol-3-yl)-7-[5-[(2-morpholin-4-ylquinolin-7-yl)oxymethyl]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304067
4-(4-Methylpiperazin-1-yl)-6-(2-oxa-9,11,12-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,10,13(17),14-heptaen-15-yl)pyrimidin-2-amine
CID 156012861
2-Methyl-5-[6-[5-(2-piperazin-1-ylethoxy)-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 117602745

Frequently Asked Questions

What is the IUPAC name of 9-N-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine?
The IUPAC name of 9-N-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine (CID 123810605) is 9-N-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine.
What is the SMILES notation for 9-N-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine?
The canonical SMILES for 9-N-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine is COc1cc(Nc2nc3c(OC)cccc3c3nc(CN4CCOc5ccccc54)nn23)cc2c1nc(N)n1nc(CN3CCCc4ccccc43)nc21.
What is the InChIKey of 9-N-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine?
The InChIKey is BNFOBRUWUUDIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N12O3/c1-52-30-15-7-11-25-34(30)45-39(51-36(25)42-33(47-51)22-49-17-18-54-29-14-6-5-13-28(29)49)41-24-19-26-35(31(20-24)53-2)44-38(40)50-37(26)43-32(46-50)21-48-16-8-10-23-9-3-4-12-27(23)48/h3-7,9,11-15,19-20H,8,10,16-18,21-22H2,1-2H3,(H2,40,44)(H,41,45).
What are the key properties of 9-N-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine?
9-N-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine has a molecular weight of 720.80 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine is sourced from PubChem (CID 123810605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).