11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine

C22H24N4O3 — CID 118724700

IUPAC11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine
SMILESCOc1ccc(C2c3c(n[nH]c3C)Oc3nc4c(c(N)c32)CCCC4)cc1OC
InChIInChI=1S/C22H24N4O3/c1-11-17-18(12-8-9-15(27-2)16(10-12)28-3)19-20(23)13-6-4-5-7-14(13)24-21(19)29-22(17)26-25-11/h8-10,18H,4-7H2,1-3H3,(H2,23,24)(H,25,26)
InChIKeyCTNPOMIXCIOVIA-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.88
Rot. Bonds3

About 11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine

11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine (PubChem CID 118724700) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine.

Molecular Properties

Compound Name11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine
PubChem CID118724700
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine
SMILESCOc1ccc(C2c3c(n[nH]c3C)Oc3nc4c(c(N)c32)CCCC4)cc1OC
InChIInChI=1S/C22H24N4O3/c1-11-17-18(12-8-9-15(27-2)16(10-12)28-3)19-20(23)13-6-4-5-7-14(13)24-21(19)29-22(17)26-25-11/h8-10,18H,4-7H2,1-3H3,(H2,23,24)(H,25,26)
InChIKeyCTNPOMIXCIOVIA-UHFFFAOYSA-N
XLogP3.88
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine with MolForge

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Related Compounds

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11-(4-methylphenyl)-13-propyl-17-oxa-6-thia-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine
CID 134137882
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CID 1096163
2,3-dimethoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine
CID 63351751
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CID 5026508
2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-methoxyphenoxy]-N-(4-bromo-2-methylphenyl)acetamide
CID 5124610
1-[(4R,5R,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
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6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 43819102
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 673015
6-amino-4-(2-methoxynaphthalen-1-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
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(4R)-4-(4-methoxyphenyl)-3-methyl-5-nitro-2,4-dihydropyrano[2,3-c]pyrazol-6-amine
CID 902403
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CID 4748015

Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine?
The IUPAC name of 11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine (CID 118724700) is 11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine.
What is the SMILES notation for 11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine?
The canonical SMILES for 11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine is COc1ccc(C2c3c(n[nH]c3C)Oc3nc4c(c(N)c32)CCCC4)cc1OC.
What is the InChIKey of 11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine?
The InChIKey is CTNPOMIXCIOVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-11-17-18(12-8-9-15(27-2)16(10-12)28-3)19-20(23)13-6-4-5-7-14(13)24-21(19)29-22(17)26-25-11/h8-10,18H,4-7H2,1-3H3,(H2,23,24)(H,25,26).
What are the key properties of 11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine?
11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine has a molecular weight of 392.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine is sourced from PubChem (CID 118724700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).