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

C20H33ClN4O2 — CID 171107126

IUPAC8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene;ethane;propane-2,2-diol
SMILESCC.CC(C)(O)O.CC1CCC(n2cnc3c4c(c(Cl)nc32)CC(C)N4)C1
InChIInChI=1S/C15H19ClN4.C3H8O2.C2H6/c1-8-3-4-10(5-8)20-7-17-13-12-11(6-9(2)18-12)14(16)19-15(13)20;1-3(2,4)5;1-2/h7-10,18H,3-6H2,1-2H3;4-5H,1-2H3;1-2H3
InChIKeyZSEMXHKAWVYWNT-UHFFFAOYSA-N
MW396.96 g/mol
LogP4.54
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-tetraene;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-tetraene;ethane;propane-2,2-diol (PubChem CID 171107126) has the molecular formula C20H33ClN4O2 and a molecular weight of 396.96 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-tetraene;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-tetraene;ethane;propane-2,2-diol
PubChem CID171107126
Molecular FormulaC20H33ClN4O2
Molecular Weight396.96 g/mol
Exact Mass396.23
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-tetraene;ethane;propane-2,2-diol
SMILESCC.CC(C)(O)O.CC1CCC(n2cnc3c4c(c(Cl)nc32)CC(C)N4)C1
InChIInChI=1S/C15H19ClN4.C3H8O2.C2H6/c1-8-3-4-10(5-8)20-7-17-13-12-11(6-9(2)18-12)14(16)19-15(13)20;1-3(2,4)5;1-2/h7-10,18H,3-6H2,1-2H3;4-5H,1-2H3;1-2H3
InChIKeyZSEMXHKAWVYWNT-UHFFFAOYSA-N
XLogP4.54
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.96
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-tetraene;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-tetraene;ethane;propane-2,2-diol (CID 171107126) 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-tetraene;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-tetraene;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-tetraene;ethane;propane-2,2-diol is CC.CC(C)(O)O.CC1CCC(n2cnc3c4c(c(Cl)nc32)CC(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-tetraene;ethane;propane-2,2-diol?
The InChIKey is ZSEMXHKAWVYWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4.C3H8O2.C2H6/c1-8-3-4-10(5-8)20-7-17-13-12-11(6-9(2)18-12)14(16)19-15(13)20;1-3(2,4)5;1-2/h7-10,18H,3-6H2,1-2H3;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-tetraene;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-tetraene;ethane;propane-2,2-diol has a molecular weight of 396.96 g/mol, XLogP of 4.54, 1 rotatable bonds, 3 hydrogen bond donors, and 6 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-tetraene;ethane;propane-2,2-diol is sourced from PubChem (CID 171107126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).