(2R)-3-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]propane-1,2-diol

C20H21ClN6O2 — CID 11441328

IUPAC(2R)-3-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]propane-1,2-diol
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N(C)C[C@@H](O)CO)nc2n2cncc12
InChIInChI=1S/C20H21ClN6O2/c1-12-4-3-5-14(21)18(12)25-19-16-8-22-11-27(16)20-15(23-19)6-7-17(24-20)26(2)9-13(29)10-28/h3-8,11,13,28-29H,9-10H2,1-2H3,(H,23,25)/t13-/m1/s1
InChIKeyNXXQJGWEAARZTQ-CYBMUJFWSA-N
MW412.88 g/mol
LogP2.77
Rot. Bonds6

About (2R)-3-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]propane-1,2-diol

(2R)-3-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]propane-1,2-diol (PubChem CID 11441328) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is (2R)-3-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]propane-1,2-diol
PubChem CID11441328
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name(2R)-3-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]propane-1,2-diol
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N(C)C[C@@H](O)CO)nc2n2cncc12
InChIInChI=1S/C20H21ClN6O2/c1-12-4-3-5-14(21)18(12)25-19-16-8-22-11-27(16)20-15(23-19)6-7-17(24-20)26(2)9-13(29)10-28/h3-8,11,13,28-29H,9-10H2,1-2H3,(H,23,25)/t13-/m1/s1
InChIKeyNXXQJGWEAARZTQ-CYBMUJFWSA-N
XLogP2.77
TPSA98.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-3-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]propane-1,2-diol?
The IUPAC name of (2R)-3-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]propane-1,2-diol (CID 11441328) is (2R)-3-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]propane-1,2-diol?
The canonical SMILES for (2R)-3-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]propane-1,2-diol is Cc1cccc(Cl)c1Nc1nc2ccc(N(C)C[C@@H](O)CO)nc2n2cncc12.
What is the InChIKey of (2R)-3-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]propane-1,2-diol?
The InChIKey is NXXQJGWEAARZTQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-12-4-3-5-14(21)18(12)25-19-16-8-22-11-27(16)20-15(23-19)6-7-17(24-20)26(2)9-13(29)10-28/h3-8,11,13,28-29H,9-10H2,1-2H3,(H,23,25)/t13-/m1/s1.
What are the key properties of (2R)-3-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]propane-1,2-diol?
(2R)-3-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]propane-1,2-diol has a molecular weight of 412.88 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]propane-1,2-diol is sourced from PubChem (CID 11441328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).