(1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

C20H24ClN5O3 — CID 171710333

IUPAC(1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)[C@H]1[C@@H]3CNC[C@@H](C3)c3cccc(=O)n31)C2.Cl
InChIInChI=1S/C20H23N5O3.ClH/c1-11-22-15-10-24(9-14(15)19(27)23(11)2)20(28)18-13-6-12(7-21-8-13)16-4-3-5-17(26)25(16)18;/h3-5,12-13,18,21H,6-10H2,1-2H3;1H/t12-,13+,18-;/m1./s1
InChIKeyJNARFTUKBMKMHU-DMKRFJJYSA-N
MW417.90 g/mol
LogP0.46
Rot. Bonds1

About (1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

(1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (PubChem CID 171710333) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is (1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

Molecular Properties

Compound Name(1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
PubChem CID171710333
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Name(1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)[C@H]1[C@@H]3CNC[C@@H](C3)c3cccc(=O)n31)C2.Cl
InChIInChI=1S/C20H23N5O3.ClH/c1-11-22-15-10-24(9-14(15)19(27)23(11)2)20(28)18-13-6-12(7-21-8-13)16-4-3-5-17(26)25(16)18;/h3-5,12-13,18,21H,6-10H2,1-2H3;1H/t12-,13+,18-;/m1./s1
InChIKeyJNARFTUKBMKMHU-DMKRFJJYSA-N
XLogP0.46
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride with MolForge

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Related Compounds

(1R,8R,9S)-8-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 171329939
(1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171709797
(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 169412067
acetic acid;(1R,8R,9S)-8-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171707486
(1R,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171910664
(1R,8R,9S)-N-[(6-methoxy-3-pyridinyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
CID 171711480
3-(2-methyl-1,3-thiazol-4-yl)-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]propanamide;hydrochloride
CID 171710319
(1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
CID 171708012
(1R,8R,9S)-6-oxo-N-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
CID 171708052
6-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 72873270
(1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid
CID 171710710
(1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
CID 171707436

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The IUPAC name of (1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (CID 171710333) is (1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.
What is the SMILES notation for (1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The canonical SMILES for (1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is Cc1nc2c(c(=O)n1C)CN(C(=O)[C@H]1[C@@H]3CNC[C@@H](C3)c3cccc(=O)n31)C2.Cl.
What is the InChIKey of (1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The InChIKey is JNARFTUKBMKMHU-DMKRFJJYSA-N. The full InChI is InChI=1S/C20H23N5O3.ClH/c1-11-22-15-10-24(9-14(15)19(27)23(11)2)20(28)18-13-6-12(7-21-8-13)16-4-3-5-17(26)25(16)18;/h3-5,12-13,18,21H,6-10H2,1-2H3;1H/t12-,13+,18-;/m1./s1.
What are the key properties of (1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
(1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride has a molecular weight of 417.90 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-8-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is sourced from PubChem (CID 171710333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).