(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid

C20H22N4O3 — CID 95563959

IUPAC(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid
SMILESCc1cc(C(=O)N[C@@H](C(=O)O)c2c(C)n[nH]c2C)c2ccc(C)c(C)c2n1
InChIInChI=1S/C20H22N4O3/c1-9-6-7-14-15(8-10(2)21-17(14)11(9)3)19(25)22-18(20(26)27)16-12(4)23-24-13(16)5/h6-8,18H,1-5H3,(H,22,25)(H,23,24)(H,26,27)/t18-/m1/s1
InChIKeyOGNDWDUHFMUKAV-GOSISDBHSA-N
MW366.42 g/mol
LogP3.06
Rot. Bonds4

About (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid

(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid (PubChem CID 95563959) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid
PubChem CID95563959
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid
SMILESCc1cc(C(=O)N[C@@H](C(=O)O)c2c(C)n[nH]c2C)c2ccc(C)c(C)c2n1
InChIInChI=1S/C20H22N4O3/c1-9-6-7-14-15(8-10(2)21-17(14)11(9)3)19(25)22-18(20(26)27)16-12(4)23-24-13(16)5/h6-8,18H,1-5H3,(H,22,25)(H,23,24)(H,26,27)/t18-/m1/s1
InChIKeyOGNDWDUHFMUKAV-GOSISDBHSA-N
XLogP3.06
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid?
The IUPAC name of (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid (CID 95563959) is (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid.
What is the SMILES notation for (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid?
The canonical SMILES for (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid is Cc1cc(C(=O)N[C@@H](C(=O)O)c2c(C)n[nH]c2C)c2ccc(C)c(C)c2n1.
What is the InChIKey of (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid?
The InChIKey is OGNDWDUHFMUKAV-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-9-6-7-14-15(8-10(2)21-17(14)11(9)3)19(25)22-18(20(26)27)16-12(4)23-24-13(16)5/h6-8,18H,1-5H3,(H,22,25)(H,23,24)(H,26,27)/t18-/m1/s1.
What are the key properties of (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid?
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid has a molecular weight of 366.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 95563959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).