(3R,4R)-1-acetyl-2,2-diethyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydroquinoline-6-carboxylic acid

C22H28N4O3 — CID 118660203

IUPAC(3R,4R)-1-acetyl-2,2-diethyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydroquinoline-6-carboxylic acid
SMILESCCC1(CC)[C@H](C)[C@@H](Nc2nccc(C)n2)c2cc(C(=O)O)ccc2N1C(C)=O
InChIInChI=1S/C22H28N4O3/c1-6-22(7-2)14(4)19(25-21-23-11-10-13(3)24-21)17-12-16(20(28)29)8-9-18(17)26(22)15(5)27/h8-12,14,19H,6-7H2,1-5H3,(H,28,29)(H,23,24,25)/t14-,19-/m1/s1
InChIKeyPDZZMVRCDYTOOG-AUUYWEPGSA-N
MW396.49 g/mol
LogP4.20
Rot. Bonds5

About (3R,4R)-1-acetyl-2,2-diethyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydroquinoline-6-carboxylic acid

(3R,4R)-1-acetyl-2,2-diethyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydroquinoline-6-carboxylic acid (PubChem CID 118660203) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3R,4R)-1-acetyl-2,2-diethyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydroquinoline-6-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-acetyl-2,2-diethyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydroquinoline-6-carboxylic acid
PubChem CID118660203
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(3R,4R)-1-acetyl-2,2-diethyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydroquinoline-6-carboxylic acid
SMILESCCC1(CC)[C@H](C)[C@@H](Nc2nccc(C)n2)c2cc(C(=O)O)ccc2N1C(C)=O
InChIInChI=1S/C22H28N4O3/c1-6-22(7-2)14(4)19(25-21-23-11-10-13(3)24-21)17-12-16(20(28)29)8-9-18(17)26(22)15(5)27/h8-12,14,19H,6-7H2,1-5H3,(H,28,29)(H,23,24,25)/t14-,19-/m1/s1
InChIKeyPDZZMVRCDYTOOG-AUUYWEPGSA-N
XLogP4.20
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-acetyl-2,2-diethyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydroquinoline-6-carboxylic acid?
The IUPAC name of (3R,4R)-1-acetyl-2,2-diethyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydroquinoline-6-carboxylic acid (CID 118660203) is (3R,4R)-1-acetyl-2,2-diethyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydroquinoline-6-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-acetyl-2,2-diethyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydroquinoline-6-carboxylic acid?
The canonical SMILES for (3R,4R)-1-acetyl-2,2-diethyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydroquinoline-6-carboxylic acid is CCC1(CC)[C@H](C)[C@@H](Nc2nccc(C)n2)c2cc(C(=O)O)ccc2N1C(C)=O.
What is the InChIKey of (3R,4R)-1-acetyl-2,2-diethyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydroquinoline-6-carboxylic acid?
The InChIKey is PDZZMVRCDYTOOG-AUUYWEPGSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-6-22(7-2)14(4)19(25-21-23-11-10-13(3)24-21)17-12-16(20(28)29)8-9-18(17)26(22)15(5)27/h8-12,14,19H,6-7H2,1-5H3,(H,28,29)(H,23,24,25)/t14-,19-/m1/s1.
What are the key properties of (3R,4R)-1-acetyl-2,2-diethyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydroquinoline-6-carboxylic acid?
(3R,4R)-1-acetyl-2,2-diethyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydroquinoline-6-carboxylic acid has a molecular weight of 396.49 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-acetyl-2,2-diethyl-3-methyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydroquinoline-6-carboxylic acid is sourced from PubChem (CID 118660203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).