[5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl]methanol

C21H18ClN5O — CID 58563663

IUPAC[5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl]methanol
SMILESCc1ccccc1-n1nc(-c2ccc(Cl)nc2)c2c1-c1cc(CO)nn1CC2
InChIInChI=1S/C21H18ClN5O/c1-13-4-2-3-5-17(13)27-21-16(8-9-26-18(21)10-15(12-28)24-26)20(25-27)14-6-7-19(22)23-11-14/h2-7,10-11,28H,8-9,12H2,1H3
InChIKeyXLHHSENCQQXVML-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.81
Rot. Bonds3

About [5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl]methanol

[5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl]methanol (PubChem CID 58563663) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is [5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl]methanol.

Molecular Properties

Compound Name[5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl]methanol
PubChem CID58563663
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name[5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl]methanol
SMILESCc1ccccc1-n1nc(-c2ccc(Cl)nc2)c2c1-c1cc(CO)nn1CC2
InChIInChI=1S/C21H18ClN5O/c1-13-4-2-3-5-17(13)27-21-16(8-9-26-18(21)10-15(12-28)24-26)20(25-27)14-6-7-19(22)23-11-14/h2-7,10-11,28H,8-9,12H2,1H3
InChIKeyXLHHSENCQQXVML-UHFFFAOYSA-N
XLogP3.81
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl]methanol?
The IUPAC name of [5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl]methanol (CID 58563663) is [5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl]methanol.
What is the SMILES notation for [5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl]methanol?
The canonical SMILES for [5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl]methanol is Cc1ccccc1-n1nc(-c2ccc(Cl)nc2)c2c1-c1cc(CO)nn1CC2.
What is the InChIKey of [5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl]methanol?
The InChIKey is XLHHSENCQQXVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-13-4-2-3-5-17(13)27-21-16(8-9-26-18(21)10-15(12-28)24-26)20(25-27)14-6-7-19(22)23-11-14/h2-7,10-11,28H,8-9,12H2,1H3.
What are the key properties of [5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl]methanol?
[5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl]methanol has a molecular weight of 391.86 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-11-yl]methanol is sourced from PubChem (CID 58563663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).