2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile

C19H20N4O2 — CID 146111491

IUPAC2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESC[C@@H]1Cc2c(C(=O)N3CCc4cc(C#N)ccc4C3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C19H20N4O2/c1-11-7-16-17(12(2)25-11)21-22-18(16)19(24)23-6-5-14-8-13(9-20)3-4-15(14)10-23/h3-4,8,11-12H,5-7,10H2,1-2H3,(H,21,22)/t11-,12+/m1/s1
InChIKeyYXJMEYYSSVYYDF-NEPJUHHUSA-N
MW336.40 g/mol
LogP2.50
Rot. Bonds1

About 2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile

2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile (PubChem CID 146111491) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
PubChem CID146111491
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESC[C@@H]1Cc2c(C(=O)N3CCc4cc(C#N)ccc4C3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C19H20N4O2/c1-11-7-16-17(12(2)25-11)21-22-18(16)19(24)23-6-5-14-8-13(9-20)3-4-15(14)10-23/h3-4,8,11-12H,5-7,10H2,1-2H3,(H,21,22)/t11-,12+/m1/s1
InChIKeyYXJMEYYSSVYYDF-NEPJUHHUSA-N
XLogP2.50
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile with MolForge

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Related Compounds

[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 154802091
(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146115488
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 146111396
(2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146111513
(4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146102981
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 146115592
7-azaspiro[3.5]nonan-7-yl-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146103176
(4-cyclopentylpiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146102963
(5R,7S)-N-[(4-cyanophenyl)methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146115625
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(2-fluorophenyl)-3-hydroxyazetidin-1-yl]methanone
CID 146111203
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methanone
CID 146115320
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(9-hydroxy-3-azaspiro[5.5]undecan-3-yl)methanone
CID 167798377

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The IUPAC name of 2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile (CID 146111491) is 2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The canonical SMILES for 2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile is C[C@@H]1Cc2c(C(=O)N3CCc4cc(C#N)ccc4C3)n[nH]c2[C@H](C)O1.
What is the InChIKey of 2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The InChIKey is YXJMEYYSSVYYDF-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-11-7-16-17(12(2)25-11)21-22-18(16)19(24)23-6-5-14-8-13(9-20)3-4-15(14)10-23/h3-4,8,11-12H,5-7,10H2,1-2H3,(H,21,22)/t11-,12+/m1/s1.
What are the key properties of 2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile has a molecular weight of 336.40 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 146111491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).