[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

C27H27N3O5 — CID 1299180

IUPAC[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
SMILESCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1OC(C)=O
InChIInChI=1S/C27H27N3O5/c1-15(31)35-20-11-10-16(12-21(20)34-4)22-23-18(13-27(2,3)14-19(23)32)28-25-24(22)26(33)30(29-25)17-8-6-5-7-9-17/h5-12,22,28-29H,13-14H2,1-4H3/t22-/m1/s1
InChIKeyJSTLROKPMGMIGW-JOCHJYFZSA-N
MW473.53 g/mol
LogP4.30
Rot. Bonds4

About [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

[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 (PubChem CID 1299180) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID1299180
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name[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
SMILESCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1OC(C)=O
InChIInChI=1S/C27H27N3O5/c1-15(31)35-20-11-10-16(12-21(20)34-4)22-23-18(13-27(2,3)14-19(23)32)28-25-24(22)26(33)30(29-25)17-8-6-5-7-9-17/h5-12,22,28-29H,13-14H2,1-4H3/t22-/m1/s1
InChIKeyJSTLROKPMGMIGW-JOCHJYFZSA-N
XLogP4.30
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

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-(3,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 41137811
(4R)-7,7-dimethyl-2-phenyl-4-(2,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 1292484
7,7-dimethyl-2,4-diphenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 17121928
(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
(4R)-4-(3-hydroxy-4-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548624
(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
(4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 40642442
2-[(4R)-7,7-dimethyl-3,5-dioxo-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoic acid
CID 27878074
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1OC(C)=O.
What is the InChIKey of [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?
The InChIKey is JSTLROKPMGMIGW-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-15(31)35-20-11-10-16(12-21(20)34-4)22-23-18(13-27(2,3)14-19(23)32)28-25-24(22)26(33)30(29-25)17-8-6-5-7-9-17/h5-12,22,28-29H,13-14H2,1-4H3/t22-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 473.53 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 1299180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).