(2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride

C16H17ClN2O — CID 54612734

IUPAC(2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride
SMILESCN1CC(=O)[C@@H]2C[C@@]23c2cccc4[nH]cc(c24)C[C@@H]13.Cl
InChIInChI=1S/C16H16N2O.ClH/c1-18-8-13(19)11-6-16(11)10-3-2-4-12-15(10)9(7-17-12)5-14(16)18;/h2-4,7,11,14,17H,5-6,8H2,1H3;1H/t11-,14+,16+;/m0./s1
InChIKeyBBGFGWWSQDQZJO-RYNYCAFBSA-N
MW288.78 g/mol
LogP2.29
Rot. Bonds

About (2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride

(2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride (PubChem CID 54612734) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is (2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride.

Molecular Properties

Compound Name(2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride
PubChem CID54612734
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name(2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride
SMILESCN1CC(=O)[C@@H]2C[C@@]23c2cccc4[nH]cc(c24)C[C@@H]13.Cl
InChIInChI=1S/C16H16N2O.ClH/c1-18-8-13(19)11-6-16(11)10-3-2-4-12-15(10)9(7-17-12)5-14(16)18;/h2-4,7,11,14,17H,5-6,8H2,1H3;1H/t11-,14+,16+;/m0./s1
InChIKeyBBGFGWWSQDQZJO-RYNYCAFBSA-N
XLogP2.29
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride with MolForge

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Related Compounds

(7R)-4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
CID 138969772
(6aR)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-amine
CID 129213344
2-[(6aR,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]acetic acid
CID 70184799
[(6aR,9R,10aS)-7-methyl-10a-(trideuteriomethoxy)-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methanol
CID 139024106
4-[[(6aR,10aS)-10a-methoxy-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]morpholine
CID 154370760
methyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate
CID 53329383
(4S,5R)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one;hydrochloride
CID 20831632
5-[[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4,6-dimethylpyrimidin-2-amine
CID 13251460
(6S)-3,5-dimethyl-5,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,8,11,13-pentaene
CID 138970687
(2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride
CID 67326181
2-methyl-6-(2-phenoxyethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
CID 19372792
3-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-hydroxy-1H-imidazol-2-one
CID 57217708

Frequently Asked Questions

What is the IUPAC name of (2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride?
The IUPAC name of (2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride (CID 54612734) is (2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride.
What is the SMILES notation for (2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride?
The canonical SMILES for (2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride is CN1CC(=O)[C@@H]2C[C@@]23c2cccc4[nH]cc(c24)C[C@@H]13.Cl.
What is the InChIKey of (2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride?
The InChIKey is BBGFGWWSQDQZJO-RYNYCAFBSA-N. The full InChI is InChI=1S/C16H16N2O.ClH/c1-18-8-13(19)11-6-16(11)10-3-2-4-12-15(10)9(7-17-12)5-14(16)18;/h2-4,7,11,14,17H,5-6,8H2,1H3;1H/t11-,14+,16+;/m0./s1.
What are the key properties of (2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride?
(2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride has a molecular weight of 288.78 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride is sourced from PubChem (CID 54612734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).