(4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

C27H27N3O3 — CID 27878068

IUPAC(4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESC=CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1
InChIInChI=1S/C27H27N3O3/c1-4-14-33-19-12-10-17(11-13-19)22-23-20(15-27(2,3)16-21(23)31)28-25-24(22)26(32)30(29-25)18-8-6-5-7-9-18/h4-13,22,28-29H,1,14-16H2,2-3H3/t22-/m1/s1
InChIKeyOHISARFKYYWBTM-JOCHJYFZSA-N
MW441.53 g/mol
LogP4.93
Rot. Bonds5

About (4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

(4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 27878068) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is (4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID27878068
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name(4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESC=CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1
InChIInChI=1S/C27H27N3O3/c1-4-14-33-19-12-10-17(11-13-19)22-23-20(15-27(2,3)16-21(23)31)28-25-24(22)26(32)30(29-25)18-8-6-5-7-9-18/h4-13,22,28-29H,1,14-16H2,2-3H3/t22-/m1/s1
InChIKeyOHISARFKYYWBTM-JOCHJYFZSA-N
XLogP4.93
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R)-7,7-dimethyl-2-phenyl-4-(4-phenylmethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 42548093
7,7-dimethyl-2,4-diphenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 17121928
(4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 42548224
(4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878134
(4R)-7,7-dimethyl-2-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 41137811
4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 2948573
(4R)-7,7-dimethyl-2-phenyl-4-pyridin-3-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 7119546
(4S)-7,7-dimethyl-2-phenyl-4-pyridin-3-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 7119545
(4S)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878019
(4S)-4-(2-chlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 40632245
[4-[(4R)-7,7-dimethyl-3,5-dioxo-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]-2-methoxyphenyl] acetate
CID 1299180
(4S)-7,7-dimethyl-2-phenyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 1086591

Frequently Asked Questions

What is the IUPAC name of (4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (CID 27878068) is (4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is C=CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1.
What is the InChIKey of (4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is OHISARFKYYWBTM-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-4-14-33-19-12-10-17(11-13-19)22-23-20(15-27(2,3)16-21(23)31)28-25-24(22)26(32)30(29-25)18-8-6-5-7-9-18/h4-13,22,28-29H,1,14-16H2,2-3H3/t22-/m1/s1.
What are the key properties of (4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
(4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 441.53 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 27878068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).