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

C19H26ClN5O3 — CID 171710683

IUPAC(1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride
SMILESCl.O=C([C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C19H25N5O3.ClH/c25-16-3-1-2-15-11-6-12(8-20-7-11)17(24(15)16)19(27)23-5-4-13-14(9-23)21-10-22-18(13)26;/h10-12,15,17,20H,1-9H2,(H,21,22,26);1H/t11-,12+,15+,17-;/m1./s1
InChIKeyBLFHQNDXTYHAQY-GWPMEYCPSA-N
MW407.90 g/mol
LogP0.07
Rot. Bonds1

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

(1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride (PubChem CID 171710683) has the molecular formula C19H26ClN5O3 and a molecular weight of 407.90 g/mol. Its IUPAC name is (1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride.

Molecular Properties

Compound Name(1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride
PubChem CID171710683
Molecular FormulaC19H26ClN5O3
Molecular Weight407.90 g/mol
Exact Mass407.17
IUPAC Name(1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride
SMILESCl.O=C([C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C19H25N5O3.ClH/c25-16-3-1-2-15-11-6-12(8-20-7-11)17(24(15)16)19(27)23-5-4-13-14(9-23)21-10-22-18(13)26;/h10-12,15,17,20H,1-9H2,(H,21,22,26);1H/t11-,12+,15+,17-;/m1./s1
InChIKeyBLFHQNDXTYHAQY-GWPMEYCPSA-N
XLogP0.07
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1R,2S,8R,9S)-8-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride
CID 171709757
(1R,2S,8R,9S)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride
CID 171709507
7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 154849833
7-[(2R,5R)-5-phenylpyrrolidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 155495679
7-(3-phenylpyrazolidine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137267526
(5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163307041
(1R,2S,8R,9S)-6-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride
CID 171708238
(1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride
CID 171708045
7-(bicyclo[1.1.0]butane-1-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 167980645
N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 171712067
(1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride
CID 171329703
6-acetyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136693506

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride?
The IUPAC name of (1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride (CID 171710683) is (1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride.
What is the SMILES notation for (1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride?
The canonical SMILES for (1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride is Cl.O=C([C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21)N1CCc2c(nc[nH]c2=O)C1.
What is the InChIKey of (1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride?
The InChIKey is BLFHQNDXTYHAQY-GWPMEYCPSA-N. The full InChI is InChI=1S/C19H25N5O3.ClH/c25-16-3-1-2-15-11-6-12(8-20-7-11)17(24(15)16)19(27)23-5-4-13-14(9-23)21-10-22-18(13)26;/h10-12,15,17,20H,1-9H2,(H,21,22,26);1H/t11-,12+,15+,17-;/m1./s1.
What are the key properties of (1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride?
(1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride has a molecular weight of 407.90 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride is sourced from PubChem (CID 171710683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).