6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromene-3,7-diol

C22H27ClN6O5 — CID 154700129

IUPAC6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromene-3,7-diol
SMILESCOC(OC)C1(C)Oc2cc(O)c(N)cc2C(N(Cc2nnn(C)n2)c2ccc(Cl)cc2)C1O
InChIInChI=1S/C22H27ClN6O5/c1-22(21(32-3)33-4)20(31)19(14-9-15(24)16(30)10-17(14)34-22)29(11-18-25-27-28(2)26-18)13-7-5-12(23)6-8-13/h5-10,19-21,30-31H,11,24H2,1-4H3
InChIKeyYYXSRZUODWOTLW-UHFFFAOYSA-N
MW490.95 g/mol
LogP2.03
Rot. Bonds7

About 6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromene-3,7-diol

6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromene-3,7-diol (PubChem CID 154700129) has the molecular formula C22H27ClN6O5 and a molecular weight of 490.95 g/mol. Its IUPAC name is 6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromene-3,7-diol.

Molecular Properties

Compound Name6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromene-3,7-diol
PubChem CID154700129
Molecular FormulaC22H27ClN6O5
Molecular Weight490.95 g/mol
Exact Mass490.17
IUPAC Name6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromene-3,7-diol
SMILESCOC(OC)C1(C)Oc2cc(O)c(N)cc2C(N(Cc2nnn(C)n2)c2ccc(Cl)cc2)C1O
InChIInChI=1S/C22H27ClN6O5/c1-22(21(32-3)33-4)20(31)19(14-9-15(24)16(30)10-17(14)34-22)29(11-18-25-27-28(2)26-18)13-7-5-12(23)6-8-13/h5-10,19-21,30-31H,11,24H2,1-4H3
InChIKeyYYXSRZUODWOTLW-UHFFFAOYSA-N
XLogP2.03
TPSA141.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.95
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromene-3,7-diol?
The IUPAC name of 6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromene-3,7-diol (CID 154700129) is 6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromene-3,7-diol.
What is the SMILES notation for 6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromene-3,7-diol?
The canonical SMILES for 6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromene-3,7-diol is COC(OC)C1(C)Oc2cc(O)c(N)cc2C(N(Cc2nnn(C)n2)c2ccc(Cl)cc2)C1O.
What is the InChIKey of 6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromene-3,7-diol?
The InChIKey is YYXSRZUODWOTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O5/c1-22(21(32-3)33-4)20(31)19(14-9-15(24)16(30)10-17(14)34-22)29(11-18-25-27-28(2)26-18)13-7-5-12(23)6-8-13/h5-10,19-21,30-31H,11,24H2,1-4H3.
What are the key properties of 6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromene-3,7-diol?
6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromene-3,7-diol has a molecular weight of 490.95 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromene-3,7-diol is sourced from PubChem (CID 154700129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).