1-(6-chloro-16-methyl-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

C23H27ClN4O — CID 59285333

IUPAC1-(6-chloro-16-methyl-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)C2CCCC(C3)N2C)cn1
InChIInChI=1S/C23H27ClN4O/c1-14-25-11-15(12-26-14)23(2,29)13-28-20-9-16(24)7-8-18(20)22-19-6-4-5-17(27(19)3)10-21(22)28/h7-9,11-12,17,19,29H,4-6,10,13H2,1-3H3
InChIKeyGDAJGDUABULFHN-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.38
Rot. Bonds3

About 1-(6-chloro-16-methyl-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-16-methyl-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 59285333) has the molecular formula C23H27ClN4O and a molecular weight of 410.95 g/mol. Its IUPAC name is 1-(6-chloro-16-methyl-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-16-methyl-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 CID59285333
Molecular FormulaC23H27ClN4O
Molecular Weight410.95 g/mol
Exact Mass410.19
IUPAC Name1-(6-chloro-16-methyl-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)C2CCCC(C3)N2C)cn1
InChIInChI=1S/C23H27ClN4O/c1-14-25-11-15(12-26-14)23(2,29)13-28-20-9-16(24)7-8-18(20)22-19-6-4-5-17(27(19)3)10-21(22)28/h7-9,11-12,17,19,29H,4-6,10,13H2,1-3H3
InChIKeyGDAJGDUABULFHN-UHFFFAOYSA-N
XLogP4.38
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.38
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-16-methyl-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-16-methyl-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 59285333) is 1-(6-chloro-16-methyl-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-16-methyl-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-16-methyl-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)C2CCCC(C3)N2C)cn1.
What is the InChIKey of 1-(6-chloro-16-methyl-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 GDAJGDUABULFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O/c1-14-25-11-15(12-26-14)23(2,29)13-28-20-9-16(24)7-8-18(20)22-19-6-4-5-17(27(19)3)10-21(22)28/h7-9,11-12,17,19,29H,4-6,10,13H2,1-3H3.
What are the key properties of 1-(6-chloro-16-methyl-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-16-methyl-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 410.95 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-16-methyl-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 59285333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).