10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride

C24H29ClN4O — CID 22178056

IUPAC10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
SMILESC=CCN(CC=C)c1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCC2.Cl
InChIInChI=1S/C24H28N4O.ClH/c1-6-13-27(14-7-2)24-20-9-8-10-21(20)25-23-22(17(4)26-28(23)24)19-12-11-18(29-5)15-16(19)3;/h6-7,11-12,15H,1-2,8-10,13-14H2,3-5H3;1H
InChIKeyRMGKXVWZNRDAAH-UHFFFAOYSA-N
MW424.98 g/mol
LogP5.11
Rot. Bonds7

About 10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride

10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (PubChem CID 22178056) has the molecular formula C24H29ClN4O and a molecular weight of 424.98 g/mol. Its IUPAC name is 10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.

Molecular Properties

Compound Name10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
PubChem CID22178056
Molecular FormulaC24H29ClN4O
Molecular Weight424.98 g/mol
Exact Mass424.20
IUPAC Name10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
SMILESC=CCN(CC=C)c1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCC2.Cl
InChIInChI=1S/C24H28N4O.ClH/c1-6-13-27(14-7-2)24-20-9-8-10-21(20)25-23-22(17(4)26-28(23)24)19-12-11-18(29-5)15-16(19)3;/h6-7,11-12,15H,1-2,8-10,13-14H2,3-5H3;1H
InChIKeyRMGKXVWZNRDAAH-UHFFFAOYSA-N
XLogP5.11
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.98
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (CID 22178056) is 10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.
What is the SMILES notation for 10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The canonical SMILES for 10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is C=CCN(CC=C)c1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCC2.Cl.
What is the InChIKey of 10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The InChIKey is RMGKXVWZNRDAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O.ClH/c1-6-13-27(14-7-2)24-20-9-8-10-21(20)25-23-22(17(4)26-28(23)24)19-12-11-18(29-5)15-16(19)3;/h6-7,11-12,15H,1-2,8-10,13-14H2,3-5H3;1H.
What are the key properties of 10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride has a molecular weight of 424.98 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is sourced from PubChem (CID 22178056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).