4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

C24H29N3O2 — CID 137176181

IUPAC4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCOc1ccc(/C=C/C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C(C)C)c32)cc1
InChIInChI=1S/C24H29N3O2/c1-14(2)22-21-17(11-8-15-6-9-16(29-5)10-7-15)20-18(25-23(21)27-26-22)12-24(3,4)13-19(20)28/h6-11,14,17H,12-13H2,1-5H3,(H2,25,26,27)/b11-8+
InChIKeyANKRWFBLVIZWPP-DHZHZOJOSA-N
MW391.52 g/mol
LogP5.41
Rot. Bonds4

About 4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 137176181) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID137176181
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCOc1ccc(/C=C/C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C(C)C)c32)cc1
InChIInChI=1S/C24H29N3O2/c1-14(2)22-21-17(11-8-15-6-9-16(29-5)10-7-15)20-18(25-23(21)27-26-22)12-24(3,4)13-19(20)28/h6-11,14,17H,12-13H2,1-5H3,(H2,25,26,27)/b11-8+
InChIKeyANKRWFBLVIZWPP-DHZHZOJOSA-N
XLogP5.41
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one with MolForge

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Related Compounds

3,7,7-trimethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 137176168
(4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136750801
5-(4-methoxyphenyl)-8,8-dimethyl-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535108
(5S)-2-amino-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135745619
5-(4-methoxyphenyl)-2,8,8-trimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135658019
4-(4-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 4178613
(4R)-4-(2-methoxyphenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136829561
(4R)-7,7-dimethyl-3-(4-methylphenyl)-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136833710
11-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-6,7,9,11-tetrahydropyrido[3,2-c][1]benzazepine-5,10-dione
CID 23475454
4-(4-methoxyphenyl)-3-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidine-6-thione
CID 135867412
(5S)-5-(2,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886227
4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;4-(3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 165057254

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 137176181) is 4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is COc1ccc(/C=C/C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C(C)C)c32)cc1.
What is the InChIKey of 4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is ANKRWFBLVIZWPP-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-14(2)22-21-17(11-8-15-6-9-16(29-5)10-7-15)20-18(25-23(21)27-26-22)12-24(3,4)13-19(20)28/h6-11,14,17H,12-13H2,1-5H3,(H2,25,26,27)/b11-8+.
What are the key properties of 4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 391.52 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-methoxyphenyl)ethenyl]-7,7-dimethyl-3-propan-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 137176181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).