4-(12-chloro-6,6-dimethyl-3,4,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-10-yl)-2,2-dimethylmorpholine

C17H24ClN5O — CID 151441523

IUPAC4-(12-chloro-6,6-dimethyl-3,4,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-10-yl)-2,2-dimethylmorpholine
SMILESCC1(C)CN(c2nc(Cl)nc3c2CC2=C3NNCC2(C)C)CCO1
InChIInChI=1S/C17H24ClN5O/c1-16(2)8-19-22-13-11(16)7-10-12(13)20-15(18)21-14(10)23-5-6-24-17(3,4)9-23/h19,22H,5-9H2,1-4H3
InChIKeyPEPVNXZWJUILIO-UHFFFAOYSA-N
MW349.87 g/mol
LogP2.15
Rot. Bonds1

About 4-(12-chloro-6,6-dimethyl-3,4,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-10-yl)-2,2-dimethylmorpholine

4-(12-chloro-6,6-dimethyl-3,4,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-10-yl)-2,2-dimethylmorpholine (PubChem CID 151441523) has the molecular formula C17H24ClN5O and a molecular weight of 349.87 g/mol. Its IUPAC name is 4-(12-chloro-6,6-dimethyl-3,4,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-10-yl)-2,2-dimethylmorpholine.

Molecular Properties

Compound Name4-(12-chloro-6,6-dimethyl-3,4,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-10-yl)-2,2-dimethylmorpholine
PubChem CID151441523
Molecular FormulaC17H24ClN5O
Molecular Weight349.87 g/mol
Exact Mass349.17
IUPAC Name4-(12-chloro-6,6-dimethyl-3,4,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-10-yl)-2,2-dimethylmorpholine
SMILESCC1(C)CN(c2nc(Cl)nc3c2CC2=C3NNCC2(C)C)CCO1
InChIInChI=1S/C17H24ClN5O/c1-16(2)8-19-22-13-11(16)7-10-12(13)20-15(18)21-14(10)23-5-6-24-17(3,4)9-23/h19,22H,5-9H2,1-4H3
InChIKeyPEPVNXZWJUILIO-UHFFFAOYSA-N
XLogP2.15
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(12-chloro-6,6-dimethyl-3,4,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-10-yl)-2,2-dimethylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(12-chloro-6,6-dimethyl-3,4,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-10-yl)-2,2-dimethylmorpholine?
The IUPAC name of 4-(12-chloro-6,6-dimethyl-3,4,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-10-yl)-2,2-dimethylmorpholine (CID 151441523) is 4-(12-chloro-6,6-dimethyl-3,4,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-10-yl)-2,2-dimethylmorpholine.
What is the SMILES notation for 4-(12-chloro-6,6-dimethyl-3,4,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-10-yl)-2,2-dimethylmorpholine?
The canonical SMILES for 4-(12-chloro-6,6-dimethyl-3,4,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-10-yl)-2,2-dimethylmorpholine is CC1(C)CN(c2nc(Cl)nc3c2CC2=C3NNCC2(C)C)CCO1.
What is the InChIKey of 4-(12-chloro-6,6-dimethyl-3,4,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-10-yl)-2,2-dimethylmorpholine?
The InChIKey is PEPVNXZWJUILIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O/c1-16(2)8-19-22-13-11(16)7-10-12(13)20-15(18)21-14(10)23-5-6-24-17(3,4)9-23/h19,22H,5-9H2,1-4H3.
What are the key properties of 4-(12-chloro-6,6-dimethyl-3,4,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-10-yl)-2,2-dimethylmorpholine?
4-(12-chloro-6,6-dimethyl-3,4,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-10-yl)-2,2-dimethylmorpholine has a molecular weight of 349.87 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-chloro-6,6-dimethyl-3,4,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-10-yl)-2,2-dimethylmorpholine is sourced from PubChem (CID 151441523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).