8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-10-ol;ethane;propane-2,2-diol

C20H33ClN4O3 — CID 171107019

IUPAC8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-10-ol;ethane;propane-2,2-diol
SMILESCC.CC(C)(O)O.CC1CCC(n2cnc3c4c(c(Cl)nc32)C(O)C(C)N4)C1
InChIInChI=1S/C15H19ClN4O.C3H8O2.C2H6/c1-7-3-4-9(5-7)20-6-17-12-11-10(13(21)8(2)18-11)14(16)19-15(12)20;1-3(2,4)5;1-2/h6-9,13,18,21H,3-5H2,1-2H3;4-5H,1-2H3;1-2H3
InChIKeyTWOBKEGWIBDWKW-UHFFFAOYSA-N
MW412.96 g/mol
LogP4.03
Rot. Bonds1

About 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-10-ol;ethane;propane-2,2-diol

8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-10-ol;ethane;propane-2,2-diol (PubChem CID 171107019) has the molecular formula C20H33ClN4O3 and a molecular weight of 412.96 g/mol. Its IUPAC name is 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-10-ol;ethane;propane-2,2-diol.

Molecular Properties

Compound Name8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-10-ol;ethane;propane-2,2-diol
PubChem CID171107019
Molecular FormulaC20H33ClN4O3
Molecular Weight412.96 g/mol
Exact Mass412.22
IUPAC Name8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-10-ol;ethane;propane-2,2-diol
SMILESCC.CC(C)(O)O.CC1CCC(n2cnc3c4c(c(Cl)nc32)C(O)C(C)N4)C1
InChIInChI=1S/C15H19ClN4O.C3H8O2.C2H6/c1-7-3-4-9(5-7)20-6-17-12-11-10(13(21)8(2)18-11)14(16)19-15(12)20;1-3(2,4)5;1-2/h6-9,13,18,21H,3-5H2,1-2H3;4-5H,1-2H3;1-2H3
InChIKeyTWOBKEGWIBDWKW-UHFFFAOYSA-N
XLogP4.03
TPSA103.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-10-ol;ethane;propane-2,2-diol?
The IUPAC name of 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-10-ol;ethane;propane-2,2-diol (CID 171107019) is 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-10-ol;ethane;propane-2,2-diol.
What is the SMILES notation for 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-10-ol;ethane;propane-2,2-diol?
The canonical SMILES for 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-10-ol;ethane;propane-2,2-diol is CC.CC(C)(O)O.CC1CCC(n2cnc3c4c(c(Cl)nc32)C(O)C(C)N4)C1.
What is the InChIKey of 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-10-ol;ethane;propane-2,2-diol?
The InChIKey is TWOBKEGWIBDWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O.C3H8O2.C2H6/c1-7-3-4-9(5-7)20-6-17-12-11-10(13(21)8(2)18-11)14(16)19-15(12)20;1-3(2,4)5;1-2/h6-9,13,18,21H,3-5H2,1-2H3;4-5H,1-2H3;1-2H3.
What are the key properties of 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-10-ol;ethane;propane-2,2-diol?
8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-10-ol;ethane;propane-2,2-diol has a molecular weight of 412.96 g/mol, XLogP of 4.03, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraen-10-ol;ethane;propane-2,2-diol is sourced from PubChem (CID 171107019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).