1-(6-chloro-13,16-dimethyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(2-methylpyrimidin-5-yl)propan-2-ol

C24H29ClN4O — CID 126486134

IUPAC1-(6-chloro-13,16-dimethyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(2-methylpyrimidin-5-yl)propan-2-ol
SMILESCc1ncc(C(C)(O)Cn2c3c(c4ccc(Cl)cc42)C2CCC(C)C(C3)N2C)cn1
InChIInChI=1S/C24H29ClN4O/c1-14-5-8-19-23-18-7-6-17(25)9-21(18)29(22(23)10-20(14)28(19)4)13-24(3,30)16-11-26-15(2)27-12-16/h6-7,9,11-12,14,19-20,30H,5,8,10,13H2,1-4H3
InChIKeyJLKZAUATJYPKJS-UHFFFAOYSA-N
MW424.98 g/mol
LogP4.63
Rot. Bonds3

About 1-(6-chloro-13,16-dimethyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(2-methylpyrimidin-5-yl)propan-2-ol

1-(6-chloro-13,16-dimethyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(2-methylpyrimidin-5-yl)propan-2-ol (PubChem CID 126486134) has the molecular formula C24H29ClN4O and a molecular weight of 424.98 g/mol. Its IUPAC name is 1-(6-chloro-13,16-dimethyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(2-methylpyrimidin-5-yl)propan-2-ol.

Molecular Properties

Compound Name1-(6-chloro-13,16-dimethyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(2-methylpyrimidin-5-yl)propan-2-ol
PubChem CID126486134
Molecular FormulaC24H29ClN4O
Molecular Weight424.98 g/mol
Exact Mass424.20
IUPAC Name1-(6-chloro-13,16-dimethyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(2-methylpyrimidin-5-yl)propan-2-ol
SMILESCc1ncc(C(C)(O)Cn2c3c(c4ccc(Cl)cc42)C2CCC(C)C(C3)N2C)cn1
InChIInChI=1S/C24H29ClN4O/c1-14-5-8-19-23-18-7-6-17(25)9-21(18)29(22(23)10-20(14)28(19)4)13-24(3,30)16-11-26-15(2)27-12-16/h6-7,9,11-12,14,19-20,30H,5,8,10,13H2,1-4H3
InChIKeyJLKZAUATJYPKJS-UHFFFAOYSA-N
XLogP4.63
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-13,16-dimethyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(2-methylpyrimidin-5-yl)propan-2-ol?
The IUPAC name of 1-(6-chloro-13,16-dimethyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(2-methylpyrimidin-5-yl)propan-2-ol (CID 126486134) is 1-(6-chloro-13,16-dimethyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(2-methylpyrimidin-5-yl)propan-2-ol.
What is the SMILES notation for 1-(6-chloro-13,16-dimethyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(2-methylpyrimidin-5-yl)propan-2-ol?
The canonical SMILES for 1-(6-chloro-13,16-dimethyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(2-methylpyrimidin-5-yl)propan-2-ol is Cc1ncc(C(C)(O)Cn2c3c(c4ccc(Cl)cc42)C2CCC(C)C(C3)N2C)cn1.
What is the InChIKey of 1-(6-chloro-13,16-dimethyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(2-methylpyrimidin-5-yl)propan-2-ol?
The InChIKey is JLKZAUATJYPKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O/c1-14-5-8-19-23-18-7-6-17(25)9-21(18)29(22(23)10-20(14)28(19)4)13-24(3,30)16-11-26-15(2)27-12-16/h6-7,9,11-12,14,19-20,30H,5,8,10,13H2,1-4H3.
What are the key properties of 1-(6-chloro-13,16-dimethyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(2-methylpyrimidin-5-yl)propan-2-ol?
1-(6-chloro-13,16-dimethyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(2-methylpyrimidin-5-yl)propan-2-ol has a molecular weight of 424.98 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-13,16-dimethyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-(2-methylpyrimidin-5-yl)propan-2-ol is sourced from PubChem (CID 126486134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).