4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide

C19H19N5O2 — CID 172622120

IUPAC4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide
SMILESCOc1ccc(C)c(-n2c(N)c(C(N)=O)c3ccc4ccnn4c32)c1C
InChIInChI=1S/C19H19N5O2/c1-10-4-7-14(26-3)11(2)16(10)23-17(20)15(18(21)25)13-6-5-12-8-9-22-24(12)19(13)23/h4-9H,20H2,1-3H3,(H2,21,25)
InChIKeyFKYYCRVZZGZBSK-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.58
Rot. Bonds3

About 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide

4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide (PubChem CID 172622120) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide
PubChem CID172622120
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide
SMILESCOc1ccc(C)c(-n2c(N)c(C(N)=O)c3ccc4ccnn4c32)c1C
InChIInChI=1S/C19H19N5O2/c1-10-4-7-14(26-3)11(2)16(10)23-17(20)15(18(21)25)13-6-5-12-8-9-22-24(12)19(13)23/h4-9H,20H2,1-3H3,(H2,21,25)
InChIKeyFKYYCRVZZGZBSK-UHFFFAOYSA-N
XLogP2.58
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide?
The IUPAC name of 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide (CID 172622120) is 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide.
What is the SMILES notation for 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide?
The canonical SMILES for 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide is COc1ccc(C)c(-n2c(N)c(C(N)=O)c3ccc4ccnn4c32)c1C.
What is the InChIKey of 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide?
The InChIKey is FKYYCRVZZGZBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-10-4-7-14(26-3)11(2)16(10)23-17(20)15(18(21)25)13-6-5-12-8-9-22-24(12)19(13)23/h4-9H,20H2,1-3H3,(H2,21,25).
What are the key properties of 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide?
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide is sourced from PubChem (CID 172622120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).