N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide

C21H24N4O2 — CID 1478031

IUPACN-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C21H24N4O2/c1-11-17-18(13-5-7-14(8-6-13)22-12(2)26)19-15(23-20(17)25-24-11)9-21(3,4)10-16(19)27/h5-8,18H,9-10H2,1-4H3,(H,22,26)(H2,23,24,25)/t18-/m0/s1
InChIKeyPICQLLZSJKRXHJ-SFHVURJKSA-N
MW364.45 g/mol
LogP3.88
Rot. Bonds2

About N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide

N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide (PubChem CID 1478031) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide
PubChem CID1478031
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)cc1
InChIInChI=1S/C21H24N4O2/c1-11-17-18(13-5-7-14(8-6-13)22-12(2)26)19-15(23-20(17)25-24-11)9-21(3,4)10-16(19)27/h5-8,18H,9-10H2,1-4H3,(H,22,26)(H2,23,24,25)/t18-/m0/s1
InChIKeyPICQLLZSJKRXHJ-SFHVURJKSA-N
XLogP3.88
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 1474563
N-[4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl]acetamide
CID 3443810
4-(3-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 2998075
3-methyl-4-phenylspiro[4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-5-one
CID 136932277
(4S)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135984463
7,7-dimethyl-3,4-diphenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833484
3,7,7-trimethyl-4-(3-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;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 164948822
(4S)-7,7-dimethyl-3-(4-methylphenyl)-4-(4-nitrophenyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136878482
N-[4-[(6S)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
CID 1094388
(8S)-6-methyl-8-[4-[(8S)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930187
(8R)-6-methyl-8-[4-[(8R)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930189
(4S)-N-(4-acetamidophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydro-1H-quinoline-4-carboxamide
CID 7248030

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide (CID 1478031) is N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide is CC(=O)Nc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)cc1.
What is the InChIKey of N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide?
The InChIKey is PICQLLZSJKRXHJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-11-17-18(13-5-7-14(8-6-13)22-12(2)26)19-15(23-20(17)25-24-11)9-21(3,4)10-16(19)27/h5-8,18H,9-10H2,1-4H3,(H,22,26)(H2,23,24,25)/t18-/m0/s1.
What are the key properties of N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide?
N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide has a molecular weight of 364.45 g/mol, XLogP of 3.88, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide is sourced from PubChem (CID 1478031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).