6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carboxylic acid;hydrochloride

C17H21ClN6O3S — CID 67280131

IUPAC6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carboxylic acid;hydrochloride
SMILESCOc1c(C)cnc(CN2NC3CC(C(=O)O)Sc4nc(N)nc2c43)c1C.Cl
InChIInChI=1S/C17H20N6O3S.ClH/c1-7-5-19-10(8(2)13(7)26-3)6-23-14-12-9(22-23)4-11(16(24)25)27-15(12)21-17(18)20-14;/h5,9,11,22H,4,6H2,1-3H3,(H,24,25)(H2,18,20,21);1H
InChIKeyBMOWCVJNHFMERS-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.02
Rot. Bonds4

About 6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carboxylic acid;hydrochloride

6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carboxylic acid;hydrochloride (PubChem CID 67280131) has the molecular formula C17H21ClN6O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is 6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carboxylic acid;hydrochloride
PubChem CID67280131
Molecular FormulaC17H21ClN6O3S
Molecular Weight424.91 g/mol
Exact Mass424.11
IUPAC Name6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carboxylic acid;hydrochloride
SMILESCOc1c(C)cnc(CN2NC3CC(C(=O)O)Sc4nc(N)nc2c43)c1C.Cl
InChIInChI=1S/C17H20N6O3S.ClH/c1-7-5-19-10(8(2)13(7)26-3)6-23-14-12-9(22-23)4-11(16(24)25)27-15(12)21-17(18)20-14;/h5,9,11,22H,4,6H2,1-3H3,(H,24,25)(H2,18,20,21);1H
InChIKeyBMOWCVJNHFMERS-UHFFFAOYSA-N
XLogP2.02
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carboxylic acid;hydrochloride?
The IUPAC name of 6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carboxylic acid;hydrochloride (CID 67280131) is 6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carboxylic acid;hydrochloride?
The canonical SMILES for 6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carboxylic acid;hydrochloride is COc1c(C)cnc(CN2NC3CC(C(=O)O)Sc4nc(N)nc2c43)c1C.Cl.
What is the InChIKey of 6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carboxylic acid;hydrochloride?
The InChIKey is BMOWCVJNHFMERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S.ClH/c1-7-5-19-10(8(2)13(7)26-3)6-23-14-12-9(22-23)4-11(16(24)25)27-15(12)21-17(18)20-14;/h5,9,11,22H,4,6H2,1-3H3,(H,24,25)(H2,18,20,21);1H.
What are the key properties of 6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carboxylic acid;hydrochloride?
6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carboxylic acid;hydrochloride has a molecular weight of 424.91 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carboxylic acid;hydrochloride is sourced from PubChem (CID 67280131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).