7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-4-aminoquinoline-8-carboxylic acid

C25H28N4O2 — CID 172558476

IUPAC7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-4-aminoquinoline-8-carboxylic acid
SMILESCc1c(-c2ccc3c(N)ccnc3c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H28N4O2/c1-14-20(18-2-3-19-21(26)4-5-27-23(19)22(18)24(30)31)12-28-29(14)13-25-9-15-6-16(10-25)8-17(7-15)11-25/h2-5,12,15-17H,6-11,13H2,1H3,(H2,26,27)(H,30,31)
InChIKeyYMGRTGKOOSTEBP-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.90
Rot. Bonds4

About 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-4-aminoquinoline-8-carboxylic acid

7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-4-aminoquinoline-8-carboxylic acid (PubChem CID 172558476) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-4-aminoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-4-aminoquinoline-8-carboxylic acid
PubChem CID172558476
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-4-aminoquinoline-8-carboxylic acid
SMILESCc1c(-c2ccc3c(N)ccnc3c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H28N4O2/c1-14-20(18-2-3-19-21(26)4-5-27-23(19)22(18)24(30)31)12-28-29(14)13-25-9-15-6-16(10-25)8-17(7-15)11-25/h2-5,12,15-17H,6-11,13H2,1H3,(H2,26,27)(H,30,31)
InChIKeyYMGRTGKOOSTEBP-UHFFFAOYSA-N
XLogP4.90
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-8-methoxycarbonylquinolin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 172558560
methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate
CID 172558435
ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate
CID 176885167
methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate
CID 172558401
1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]benzimidazole-4-carboxylic acid
CID 176618427
6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-cyclopropyl-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid
CID 172558456
7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 172558431
6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methyl-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid
CID 172558632
6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1H-benzimidazole
CID 172558626
6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid
CID 172558589
7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 172558414
5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3,3-dimethyl-1,2-dihydroindole
CID 172558583

Frequently Asked Questions

What is the IUPAC name of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-4-aminoquinoline-8-carboxylic acid?
The IUPAC name of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-4-aminoquinoline-8-carboxylic acid (CID 172558476) is 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-4-aminoquinoline-8-carboxylic acid.
What is the SMILES notation for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-4-aminoquinoline-8-carboxylic acid?
The canonical SMILES for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-4-aminoquinoline-8-carboxylic acid is Cc1c(-c2ccc3c(N)ccnc3c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-4-aminoquinoline-8-carboxylic acid?
The InChIKey is YMGRTGKOOSTEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-14-20(18-2-3-19-21(26)4-5-27-23(19)22(18)24(30)31)12-28-29(14)13-25-9-15-6-16(10-25)8-17(7-15)11-25/h2-5,12,15-17H,6-11,13H2,1H3,(H2,26,27)(H,30,31).
What are the key properties of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-4-aminoquinoline-8-carboxylic acid?
7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-4-aminoquinoline-8-carboxylic acid has a molecular weight of 416.53 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-4-aminoquinoline-8-carboxylic acid is sourced from PubChem (CID 172558476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).