methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate

C26H28ClN3O2 — CID 172558435

IUPACmethyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccc2nc(Cl)ccc12
InChIInChI=1S/C26H28ClN3O2/c1-15-21(19-3-5-22-20(4-6-23(27)29-22)24(19)25(31)32-2)13-28-30(15)14-26-10-16-7-17(11-26)9-18(8-16)12-26/h3-6,13,16-18H,7-12,14H2,1-2H3
InChIKeyUYZQWNMZQIVGDM-UHFFFAOYSA-N
MW449.98 g/mol
LogP6.06
Rot. Bonds4

About methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate

methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate (PubChem CID 172558435) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate
PubChem CID172558435
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Namemethyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccc2nc(Cl)ccc12
InChIInChI=1S/C26H28ClN3O2/c1-15-21(19-3-5-22-20(4-6-23(27)29-22)24(19)25(31)32-2)13-28-30(15)14-26-10-16-7-17(11-26)9-18(8-16)12-26/h3-6,13,16-18H,7-12,14H2,1-2H3
InChIKeyUYZQWNMZQIVGDM-UHFFFAOYSA-N
XLogP6.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate with MolForge

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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 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-(6-chloro-5-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine-4-carboxylate
CID 172558617
7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-4-aminoquinoline-8-carboxylic acid
CID 172558476
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
methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylate
CID 170170507
methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[3-(1,3-benzothiazol-2-ylcarbamoyl)-2-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate
CID 172558660
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]-3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylate
CID 172558436
6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1H-benzimidazole
CID 172558626
3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid
CID 167520537
5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
CID 155592576
methyl 4-[5-(1,3-benzothiazol-2-ylamino)-6-fluoropyrazin-2-yl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-8-carboxylate
CID 176618413

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate?
The IUPAC name of methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate (CID 172558435) is methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate.
What is the SMILES notation for methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate?
The canonical SMILES for methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate is COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccc2nc(Cl)ccc12.
What is the InChIKey of methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate?
The InChIKey is UYZQWNMZQIVGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-15-21(19-3-5-22-20(4-6-23(27)29-22)24(19)25(31)32-2)13-28-30(15)14-26-10-16-7-17(11-26)9-18(8-16)12-26/h3-6,13,16-18H,7-12,14H2,1-2H3.
What are the key properties of methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate?
methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate has a molecular weight of 449.98 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-chloroquinoline-5-carboxylate is sourced from PubChem (CID 172558435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).