5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride

C22H28Cl2N4O3 — CID 171325861

IUPAC5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21)c1ccc2cnccc2c1O
InChIInChI=1S/C22H26N4O3.2ClH/c27-20-3-1-2-18-14-8-15(11-24-10-14)19(26(18)20)12-25-22(29)17-5-4-13-9-23-7-6-16(13)21(17)28;;/h4-7,9,14-15,18-19,24,28H,1-3,8,10-12H2,(H,25,29);2*1H/t14-,15+,18+,19+;;/m1../s1
InChIKeySLCKIEUMDWMOQE-VDJBJVKQSA-N
MW467.40 g/mol
LogP2.50
Rot. Bonds3

About 5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride

5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride (PubChem CID 171325861) has the molecular formula C22H28Cl2N4O3 and a molecular weight of 467.40 g/mol. Its IUPAC name is 5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride.

Molecular Properties

Compound Name5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride
PubChem CID171325861
Molecular FormulaC22H28Cl2N4O3
Molecular Weight467.40 g/mol
Exact Mass466.15
IUPAC Name5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21)c1ccc2cnccc2c1O
InChIInChI=1S/C22H26N4O3.2ClH/c27-20-3-1-2-18-14-8-15(11-24-10-14)19(26(18)20)12-25-22(29)17-5-4-13-9-23-7-6-16(13)21(17)28;;/h4-7,9,14-15,18-19,24,28H,1-3,8,10-12H2,(H,25,29);2*1H/t14-,15+,18+,19+;;/m1../s1
InChIKeySLCKIEUMDWMOQE-VDJBJVKQSA-N
XLogP2.50
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride with MolForge

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Related Compounds

2,3-dimethyl-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]imidazo[4,5-b]pyridine-7-carboxamide;dihydrochloride
CID 171324997
6-methyl-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide;hydrochloride
CID 171708490
N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide;hydrochloride
CID 171707604
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
3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride
CID 171325832
N-[[(1R,2S,8R,9S)-11-cyclopentyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide
CID 171915252
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide;dihydrochloride
CID 171325769
N-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide
CID 158403955
(1R,2S,8R,9S)-8-[[(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171389549
6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide
CID 169417722
methyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate
CID 169420339
formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide
CID 171708930

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride?
The IUPAC name of 5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride (CID 171325861) is 5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride.
What is the SMILES notation for 5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride?
The canonical SMILES for 5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride is Cl.Cl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21)c1ccc2cnccc2c1O.
What is the InChIKey of 5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride?
The InChIKey is SLCKIEUMDWMOQE-VDJBJVKQSA-N. The full InChI is InChI=1S/C22H26N4O3.2ClH/c27-20-3-1-2-18-14-8-15(11-24-10-14)19(26(18)20)12-25-22(29)17-5-4-13-9-23-7-6-16(13)21(17)28;;/h4-7,9,14-15,18-19,24,28H,1-3,8,10-12H2,(H,25,29);2*1H/t14-,15+,18+,19+;;/m1../s1.
What are the key properties of 5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride?
5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride has a molecular weight of 467.40 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]isoquinoline-6-carboxamide;dihydrochloride is sourced from PubChem (CID 171325861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).