(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

C19H25Cl2N5O2 — CID 171329939

IUPAC(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
SMILESCc1nc2c([nH]1)CN(C(=O)[C@H]1[C@@H]3CNC[C@@H](C3)c3cccc(=O)n31)CC2.Cl.Cl
InChIInChI=1S/C19H23N5O2.2ClH/c1-11-21-14-5-6-23(10-15(14)22-11)19(26)18-13-7-12(8-20-9-13)16-3-2-4-17(25)24(16)18;;/h2-4,12-13,18,20H,5-10H2,1H3,(H,21,22);2*1H/t12-,13+,18-;;/m1../s1
InChIKeyXCPRFRUDGQMGHH-JRHDSEPQSA-N
MW426.35 g/mol
LogP1.56
Rot. Bonds1

About (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

(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 (PubChem CID 171329939) has the molecular formula C19H25Cl2N5O2 and a molecular weight of 426.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171329939
Molecular FormulaC19H25Cl2N5O2
Molecular Weight426.35 g/mol
Exact Mass425.14
IUPAC Name(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
SMILESCc1nc2c([nH]1)CN(C(=O)[C@H]1[C@@H]3CNC[C@@H](C3)c3cccc(=O)n31)CC2.Cl.Cl
InChIInChI=1S/C19H23N5O2.2ClH/c1-11-21-14-5-6-23(10-15(14)22-11)19(26)18-13-7-12(8-20-9-13)16-3-2-4-17(25)24(16)18;;/h2-4,12-13,18,20H,5-10H2,1H3,(H,21,22);2*1H/t12-,13+,18-;;/m1../s1
InChIKeyXCPRFRUDGQMGHH-JRHDSEPQSA-N
XLogP1.56
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
2-(benzotriazol-2-yl)-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 131920552
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
3-(2-amino-1,3-thiazol-5-yl)-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one
CID 167881420
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2c([nH]1)CN(C(=O)[C@H]1[C@@H]3CNC[C@@H](C3)c3cccc(=O)n31)CC2.Cl.Cl.
What is the InChIKey of (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?
The InChIKey is XCPRFRUDGQMGHH-JRHDSEPQSA-N. The full InChI is InChI=1S/C19H23N5O2.2ClH/c1-11-21-14-5-6-23(10-15(14)22-11)19(26)18-13-7-12(8-20-9-13)16-3-2-4-17(25)24(16)18;;/h2-4,12-13,18,20H,5-10H2,1H3,(H,21,22);2*1H/t12-,13+,18-;;/m1../s1.
What are the key properties of (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?
(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 has a molecular weight of 426.35 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171329939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).