1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid

C24H29N7O3 — CID 135388966

IUPAC1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c(C(=O)O)cccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C24H29N7O3/c1-14-20(25)24(13-34-14)7-10-30(11-8-24)18-12-26-19-21(27-18)28-29-22(19)31-9-3-5-15-16(23(32)33)4-2-6-17(15)31/h2,4,6,12,14,20H,3,5,7-11,13,25H2,1H3,(H,32,33)(H,27,28,29)/t14-,20+/m0/s1
InChIKeyWKLJVDOHKYNPFB-VBKZILBWSA-N
MW463.54 g/mol
LogP2.47
Rot. Bonds3

About 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid

1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid (PubChem CID 135388966) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
PubChem CID135388966
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c(C(=O)O)cccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C24H29N7O3/c1-14-20(25)24(13-34-14)7-10-30(11-8-24)18-12-26-19-21(27-18)28-29-22(19)31-9-3-5-15-16(23(32)33)4-2-6-17(15)31/h2,4,6,12,14,20H,3,5,7-11,13,25H2,1H3,(H,32,33)(H,27,28,29)/t14-,20+/m0/s1
InChIKeyWKLJVDOHKYNPFB-VBKZILBWSA-N
XLogP2.47
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(5-isoquinolin-4-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzoimidazole-4-carboxylic acid
CID 136118033
2-[(E)-2-(8-morpholin-4-yl-3-pyridin-3-ylimidazo[1,2-b]pyridazin-2-yl)ethenyl]quinoline-5-carboxylic acid
CID 117728489
(E)-2-(2-(3-(4-cyanophenyl)-8-morpholinoimidazo[1,2-b]pyridazin-2-yl)vinyl)quinoline-5-carboxylic acid
CID 117728654
(E)-2-(2-(8-Morpholino-3-phenylimidazo[1,2-b]pyridazin-2-yl)vinyl)quinoline-5-carboxylic acid
CID 117729155
2-[(E)-2-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)ethenyl]quinoline-5-carboxylic acid
CID 121596878
2-[(E)-2-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)ethenyl]quinoline-3-carboxylic acid
CID 121596883
2-(5-isoquinolin-4-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzoimidazole-4-carboxylic acid methyl ester
CID 136118032
(E)-2-(2-(6-Chloro-8-morpholino-3-(pyridin-3-yl)imidazo[1,2-b]pyridazin-2-yl)vinyl)quinoline-5-carboxylic acid
CID 117728468
[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methanol
CID 135387899
2-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]-N-methylacetamide
CID 135388126
(4S)-1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-N,4-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 135388619
1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-N,4-dimethyl-2,3-dihydroquinoxaline-6-carboxamide
CID 135388670

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The IUPAC name of 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid (CID 135388966) is 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid.
What is the SMILES notation for 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The canonical SMILES for 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c(C(=O)O)cccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The InChIKey is WKLJVDOHKYNPFB-VBKZILBWSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-14-20(25)24(13-34-14)7-10-30(11-8-24)18-12-26-19-21(27-18)28-29-22(19)31-9-3-5-15-16(23(32)33)4-2-6-17(15)31/h2,4,6,12,14,20H,3,5,7-11,13,25H2,1H3,(H,32,33)(H,27,28,29)/t14-,20+/m0/s1.
What are the key properties of 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid has a molecular weight of 463.54 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 135388966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).