(3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride

C17H20ClN5O2 — CID 86727525

IUPAC(3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride
SMILESC[C@@H]1C(=O)NN=C2COc3cc4ccn(C5(C)CNC5)c4cc3N21.Cl
InChIInChI=1S/C17H19N5O2.ClH/c1-10-16(23)20-19-15-7-24-14-5-11-3-4-21(17(2)8-18-9-17)12(11)6-13(14)22(10)15;/h3-6,10,18H,7-9H2,1-2H3,(H,20,23);1H/t10-;/m1./s1
InChIKeyUNILWTFTBIIEMX-HNCPQSOCSA-N
MW361.83 g/mol
LogP1.41
Rot. Bonds1

About (3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride

(3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride (PubChem CID 86727525) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is (3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride
PubChem CID86727525
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name(3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride
SMILESC[C@@H]1C(=O)NN=C2COc3cc4ccn(C5(C)CNC5)c4cc3N21.Cl
InChIInChI=1S/C17H19N5O2.ClH/c1-10-16(23)20-19-15-7-24-14-5-11-3-4-21(17(2)8-18-9-17)12(11)6-13(14)22(10)15;/h3-6,10,18H,7-9H2,1-2H3,(H,20,23);1H/t10-;/m1./s1
InChIKeyUNILWTFTBIIEMX-HNCPQSOCSA-N
XLogP1.41
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride?
The IUPAC name of (3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride (CID 86727525) is (3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride.
What is the SMILES notation for (3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride?
The canonical SMILES for (3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride is C[C@@H]1C(=O)NN=C2COc3cc4ccn(C5(C)CNC5)c4cc3N21.Cl.
What is the InChIKey of (3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride?
The InChIKey is UNILWTFTBIIEMX-HNCPQSOCSA-N. The full InChI is InChI=1S/C17H19N5O2.ClH/c1-10-16(23)20-19-15-7-24-14-5-11-3-4-21(17(2)8-18-9-17)12(11)6-13(14)22(10)15;/h3-6,10,18H,7-9H2,1-2H3,(H,20,23);1H/t10-;/m1./s1.
What are the key properties of (3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride?
(3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride has a molecular weight of 361.83 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride is sourced from PubChem (CID 86727525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).