(3R)-13-ethyl-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

C19H24ClN5O2 — CID 86727537

IUPAC(3R)-13-ethyl-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
SMILESCCc1cn(C2(C)CNC2)c2cc3c(cc12)OCC1=NNC(=O)[C@@H](C)N13.Cl
InChIInChI=1S/C19H23N5O2.ClH/c1-4-12-7-23(19(3)9-20-10-19)14-6-15-16(5-13(12)14)26-8-17-21-22-18(25)11(2)24(15)17;/h5-7,11,20H,4,8-10H2,1-3H3,(H,22,25);1H/t11-;/m1./s1
InChIKeyFUPORIBVEOFCHS-RFVHGSKJSA-N
MW389.89 g/mol
LogP1.97
Rot. Bonds2

About (3R)-13-ethyl-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)-13-ethyl-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 86727537) has the molecular formula C19H24ClN5O2 and a molecular weight of 389.89 g/mol. Its IUPAC name is (3R)-13-ethyl-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)-13-ethyl-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 CID86727537
Molecular FormulaC19H24ClN5O2
Molecular Weight389.89 g/mol
Exact Mass389.16
IUPAC Name(3R)-13-ethyl-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
SMILESCCc1cn(C2(C)CNC2)c2cc3c(cc12)OCC1=NNC(=O)[C@@H](C)N13.Cl
InChIInChI=1S/C19H23N5O2.ClH/c1-4-12-7-23(19(3)9-20-10-19)14-6-15-16(5-13(12)14)26-8-17-21-22-18(25)11(2)24(15)17;/h5-7,11,20H,4,8-10H2,1-3H3,(H,22,25);1H/t11-;/m1./s1
InChIKeyFUPORIBVEOFCHS-RFVHGSKJSA-N
XLogP1.97
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-13-ethyl-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)-13-ethyl-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)-13-ethyl-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 86727537) is (3R)-13-ethyl-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)-13-ethyl-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)-13-ethyl-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 CCc1cn(C2(C)CNC2)c2cc3c(cc12)OCC1=NNC(=O)[C@@H](C)N13.Cl.
What is the InChIKey of (3R)-13-ethyl-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 FUPORIBVEOFCHS-RFVHGSKJSA-N. The full InChI is InChI=1S/C19H23N5O2.ClH/c1-4-12-7-23(19(3)9-20-10-19)14-6-15-16(5-13(12)14)26-8-17-21-22-18(25)11(2)24(15)17;/h5-7,11,20H,4,8-10H2,1-3H3,(H,22,25);1H/t11-;/m1./s1.
What are the key properties of (3R)-13-ethyl-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)-13-ethyl-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 389.89 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-13-ethyl-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 86727537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).