methyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride

C24H31ClN4O3 — CID 22177871

IUPACmethyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C(=O)OC)c(C)nn13)CCC2.Cl
InChIInChI=1S/C24H30N4O3.ClH/c1-6-15(7-2)25-22-18-9-8-10-20(18)26-23-21(14(3)27-28(22)23)17-12-11-16(30-4)13-19(17)24(29)31-5;/h11-13,15,25H,6-10H2,1-5H3;1H
InChIKeySAEFDNDFHZZRHW-UHFFFAOYSA-N
MW458.99 g/mol
LogP5.01
Rot. Bonds7

About methyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride

methyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride (PubChem CID 22177871) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is methyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride
PubChem CID22177871
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Namemethyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C(=O)OC)c(C)nn13)CCC2.Cl
InChIInChI=1S/C24H30N4O3.ClH/c1-6-15(7-2)25-22-18-9-8-10-20(18)26-23-21(14(3)27-28(22)23)17-12-11-16(30-4)13-19(17)24(29)31-5;/h11-13,15,25H,6-10H2,1-5H3;1H
InChIKeySAEFDNDFHZZRHW-UHFFFAOYSA-N
XLogP5.01
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride?
The IUPAC name of methyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride (CID 22177871) is methyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride is CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C(=O)OC)c(C)nn13)CCC2.Cl.
What is the InChIKey of methyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride?
The InChIKey is SAEFDNDFHZZRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3.ClH/c1-6-15(7-2)25-22-18-9-8-10-20(18)26-23-21(14(3)27-28(22)23)17-12-11-16(30-4)13-19(17)24(29)31-5;/h11-13,15,25H,6-10H2,1-5H3;1H.
What are the key properties of methyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride?
methyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride has a molecular weight of 458.99 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-2-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzoate;hydrochloride is sourced from PubChem (CID 22177871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).