(4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

C22H28N4O — CID 136842700

IUPAC(4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCc1nn(C(C)(C)C)c2c1[C@H](c1ccccn1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H28N4O/c1-13-17-19(14-9-7-8-10-23-14)18-15(11-22(5,6)12-16(18)27)24-20(17)26(25-13)21(2,3)4/h7-10,19,24H,11-12H2,1-6H3/t19-/m0/s1
InChIKeySHJHSQQHOKDVRY-IBGZPJMESA-N
MW364.49 g/mol
LogP4.54
Rot. Bonds1

About (4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

(4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (PubChem CID 136842700) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
PubChem CID136842700
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name(4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCc1nn(C(C)(C)C)c2c1[C@H](c1ccccn1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H28N4O/c1-13-17-19(14-9-7-8-10-23-14)18-15(11-22(5,6)12-16(18)27)24-20(17)26(25-13)21(2,3)4/h7-10,19,24H,11-12H2,1-6H3/t19-/m0/s1
InChIKeySHJHSQQHOKDVRY-IBGZPJMESA-N
XLogP4.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-3,7,7-trimethyl-1-(4-methylphenyl)-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135914082
4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid
CID 135646076
(4R)-4-(4-bromophenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136856783
2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid
CID 135646074
(4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135590865
(4S)-4-ethyl-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135726741
pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105817
(4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135784449
(6R)-3,9,9-trimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40513080
(4R)-4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136791624
(4R)-4-(2,4-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136798221
4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135573094

Frequently Asked Questions

What is the IUPAC name of (4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (CID 136842700) is (4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is Cc1nn(C(C)(C)C)c2c1[C@H](c1ccccn1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The InChIKey is SHJHSQQHOKDVRY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O/c1-13-17-19(14-9-7-8-10-23-14)18-15(11-22(5,6)12-16(18)27)24-20(17)26(25-13)21(2,3)4/h7-10,19,24H,11-12H2,1-6H3/t19-/m0/s1.
What are the key properties of (4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
(4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one has a molecular weight of 364.49 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 136842700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).