(1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C21H22N4O4 — CID 155509596

IUPAC(1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(c1n[nH]c2c1COCC2)N1CC[C@@]23O[C@H](c4ccccc4)CN2C(=O)C[C@@H]13
InChIInChI=1S/C21H22N4O4/c26-18-10-17-21(25(18)11-16(29-21)13-4-2-1-3-5-13)7-8-24(17)20(27)19-14-12-28-9-6-15(14)22-23-19/h1-5,16-17H,6-12H2,(H,22,23)/t16-,17+,21-/m0/s1
InChIKeyXFZYAVWTZPDZLA-FVJLSDCUSA-N
MW394.43 g/mol
LogP1.40
Rot. Bonds2

About (1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155509596) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155509596
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(c1n[nH]c2c1COCC2)N1CC[C@@]23O[C@H](c4ccccc4)CN2C(=O)C[C@@H]13
InChIInChI=1S/C21H22N4O4/c26-18-10-17-21(25(18)11-16(29-21)13-4-2-1-3-5-13)7-8-24(17)20(27)19-14-12-28-9-6-15(14)22-23-19/h1-5,16-17H,6-12H2,(H,22,23)/t16-,17+,21-/m0/s1
InChIKeyXFZYAVWTZPDZLA-FVJLSDCUSA-N
XLogP1.40
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Related Compounds

(1S,8R)-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155500521
(1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155495909
(1S,3R,8R)-3-phenyl-9-(1H-pyrazolo[5,4-b]pyridine-6-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155502117
(1S,3S,8R)-9-(1-methylimidazole-4-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155492728
methyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate
CID 154820807
(1S,3S,8R)-9-(5-hydroxypyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155500999
(1S,3R,8R)-9-(4-chloro-3-methylbenzoyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155499753
(1S,3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821983
(1S,3S,8R)-3-phenyl-9-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154820696
(1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155496044
(1S,3S,8R)-9-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821930
(1S,3S,8R)-9-(4-chloro-1-methylpyrrole-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822266

Frequently Asked Questions

What is the IUPAC name of (1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155509596) is (1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C(c1n[nH]c2c1COCC2)N1CC[C@@]23O[C@H](c4ccccc4)CN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is XFZYAVWTZPDZLA-FVJLSDCUSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-18-10-17-21(25(18)11-16(29-21)13-4-2-1-3-5-13)7-8-24(17)20(27)19-14-12-28-9-6-15(14)22-23-19/h1-5,16-17H,6-12H2,(H,22,23)/t16-,17+,21-/m0/s1.
What are the key properties of (1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 394.43 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155509596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).