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

C17H25ClN4O2 — CID 171107042

IUPAC8-chloro-5-cyclopentyl-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene;propane-2,2-diol
SMILESCC(C)(O)O.CC1Cc2c(Cl)nc3c(ncn3C3CCCC3)c2N1
InChIInChI=1S/C14H17ClN4.C3H8O2/c1-8-6-10-11(17-8)12-14(18-13(10)15)19(7-16-12)9-4-2-3-5-9;1-3(2,4)5/h7-9,17H,2-6H2,1H3;4-5H,1-2H3
InChIKeyCMKZZDDBVWNNAJ-UHFFFAOYSA-N
MW352.87 g/mol
LogP3.26
Rot. Bonds1

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

8-chloro-5-cyclopentyl-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene;propane-2,2-diol (PubChem CID 171107042) has the molecular formula C17H25ClN4O2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 8-chloro-5-cyclopentyl-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene;propane-2,2-diol.

Molecular Properties

Compound Name8-chloro-5-cyclopentyl-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene;propane-2,2-diol
PubChem CID171107042
Molecular FormulaC17H25ClN4O2
Molecular Weight352.87 g/mol
Exact Mass352.17
IUPAC Name8-chloro-5-cyclopentyl-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene;propane-2,2-diol
SMILESCC(C)(O)O.CC1Cc2c(Cl)nc3c(ncn3C3CCCC3)c2N1
InChIInChI=1S/C14H17ClN4.C3H8O2/c1-8-6-10-11(17-8)12-14(18-13(10)15)19(7-16-12)9-4-2-3-5-9;1-3(2,4)5/h7-9,17H,2-6H2,1H3;4-5H,1-2H3
InChIKeyCMKZZDDBVWNNAJ-UHFFFAOYSA-N
XLogP3.26
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 53.26
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-5-cyclopentyl-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene;propane-2,2-diol?
The IUPAC name of 8-chloro-5-cyclopentyl-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene;propane-2,2-diol (CID 171107042) is 8-chloro-5-cyclopentyl-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene;propane-2,2-diol.
What is the SMILES notation for 8-chloro-5-cyclopentyl-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene;propane-2,2-diol?
The canonical SMILES for 8-chloro-5-cyclopentyl-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene;propane-2,2-diol is CC(C)(O)O.CC1Cc2c(Cl)nc3c(ncn3C3CCCC3)c2N1.
What is the InChIKey of 8-chloro-5-cyclopentyl-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene;propane-2,2-diol?
The InChIKey is CMKZZDDBVWNNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4.C3H8O2/c1-8-6-10-11(17-8)12-14(18-13(10)15)19(7-16-12)9-4-2-3-5-9;1-3(2,4)5/h7-9,17H,2-6H2,1H3;4-5H,1-2H3.
What are the key properties of 8-chloro-5-cyclopentyl-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene;propane-2,2-diol?
8-chloro-5-cyclopentyl-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene;propane-2,2-diol has a molecular weight of 352.87 g/mol, XLogP of 3.26, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-cyclopentyl-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene;propane-2,2-diol is sourced from PubChem (CID 171107042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).