(1R,2S,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]tridecan-6-one;hydrochloride

C20H28ClN5O3 — CID 171712516

IUPAC(1R,2S,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]tridecan-6-one;hydrochloride
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)[C@H]1[C@@H]3CNC[C@@H](C3)[C@@H]3CCCC(=O)N31)C2.Cl
InChIInChI=1S/C20H27N5O3.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;/h12-13,16,18,21H,3-10H2,1-2H3;1H/t12-,13+,16+,18-;/m1./s1
InChIKeyICBJTJNPMIBXNC-JEFAEPTISA-N
MW421.93 g/mol
LogP0.34
Rot. Bonds1

About (1R,2S,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]tridecan-6-one;hydrochloride

(1R,2S,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]tridecan-6-one;hydrochloride (PubChem CID 171712516) has the molecular formula C20H28ClN5O3 and a molecular weight of 421.93 g/mol. Its IUPAC name is (1R,2S,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]tridecan-6-one;hydrochloride.

Molecular Properties

Compound Name(1R,2S,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]tridecan-6-one;hydrochloride
PubChem CID171712516
Molecular FormulaC20H28ClN5O3
Molecular Weight421.93 g/mol
Exact Mass421.19
IUPAC Name(1R,2S,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]tridecan-6-one;hydrochloride
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)[C@H]1[C@@H]3CNC[C@@H](C3)[C@@H]3CCCC(=O)N31)C2.Cl
InChIInChI=1S/C20H27N5O3.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;/h12-13,16,18,21H,3-10H2,1-2H3;1H/t12-,13+,16+,18-;/m1./s1
InChIKeyICBJTJNPMIBXNC-JEFAEPTISA-N
XLogP0.34
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2S,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]tridecan-6-one;hydrochloride with MolForge

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Related Compounds

2-methyl-6-{3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136217038
2,3-dimethyl-6-{3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 72877883
6-{4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]non-2-yl]butanoyl}-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one diacetate
CID 162638478
(1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164689051
(1R,2S,8S,9S)-11-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164696666
N-[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-ylmethyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide dihydrochloride
CID 168068648
(1R,2S,8R,9S)-8-[(2-methyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one hydrochloride
CID 168459401
N-({(1R,2S,8R,9S)-11-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-yl}methyl)acetamide
CID 168463171
(1R,2S,8R,9S)-8-[(4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one hydrochloride
CID 168467414
(1R,2S,8R,9S)-N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-8-carboxamide diacetate
CID 168467546
(1R,2S,8R,9S)-8-[(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one hydrochloride
CID 168471545
(1R,2S,8R,9S)-N-[(6-hydroxy-4-pyrimidinyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-8-carboxamide dihydrochloride
CID 168471814

Frequently Asked Questions

What is the IUPAC name of (1R,2S,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]tridecan-6-one;hydrochloride?
The IUPAC name of (1R,2S,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]tridecan-6-one;hydrochloride (CID 171712516) is (1R,2S,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]tridecan-6-one;hydrochloride.
What is the SMILES notation for (1R,2S,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]tridecan-6-one;hydrochloride?
The canonical SMILES for (1R,2S,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]tridecan-6-one;hydrochloride is Cc1nc2c(c(=O)n1C)CN(C(=O)[C@H]1[C@@H]3CNC[C@@H](C3)[C@@H]3CCCC(=O)N31)C2.Cl.
What is the InChIKey of (1R,2S,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]tridecan-6-one;hydrochloride?
The InChIKey is ICBJTJNPMIBXNC-JEFAEPTISA-N. The full InChI is InChI=1S/C20H27N5O3.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;/h12-13,16,18,21H,3-10H2,1-2H3;1H/t12-,13+,16+,18-;/m1./s1.
What are the key properties of (1R,2S,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]tridecan-6-one;hydrochloride?
(1R,2S,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]tridecan-6-one;hydrochloride has a molecular weight of 421.93 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,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]tridecan-6-one;hydrochloride is sourced from PubChem (CID 171712516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).