5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide

C21H25N3O4 — CID 129145250

IUPAC5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide
SMILESCC(=O)N1c2ccc(-c3ccc(C(=O)NC(CO)CO)nc3)cc2CC[C@@H]1C
InChIInChI=1S/C21H25N3O4/c1-13-3-4-16-9-15(6-8-20(16)24(13)14(2)27)17-5-7-19(22-10-17)21(28)23-18(11-25)12-26/h5-10,13,18,25-26H,3-4,11-12H2,1-2H3,(H,23,28)/t13-/m0/s1
InChIKeyQVZOZZHDXDFAHF-ZDUSSCGKSA-N
MW383.45 g/mol
LogP1.52
Rot. Bonds5

About 5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide

5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide (PubChem CID 129145250) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide
PubChem CID129145250
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide
SMILESCC(=O)N1c2ccc(-c3ccc(C(=O)NC(CO)CO)nc3)cc2CC[C@@H]1C
InChIInChI=1S/C21H25N3O4/c1-13-3-4-16-9-15(6-8-20(16)24(13)14(2)27)17-5-7-19(22-10-17)21(28)23-18(11-25)12-26/h5-10,13,18,25-26H,3-4,11-12H2,1-2H3,(H,23,28)/t13-/m0/s1
InChIKeyQVZOZZHDXDFAHF-ZDUSSCGKSA-N
XLogP1.52
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide?
The IUPAC name of 5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide (CID 129145250) is 5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide?
The canonical SMILES for 5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide is CC(=O)N1c2ccc(-c3ccc(C(=O)NC(CO)CO)nc3)cc2CC[C@@H]1C.
What is the InChIKey of 5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide?
The InChIKey is QVZOZZHDXDFAHF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-3-4-16-9-15(6-8-20(16)24(13)14(2)27)17-5-7-19(22-10-17)21(28)23-18(11-25)12-26/h5-10,13,18,25-26H,3-4,11-12H2,1-2H3,(H,23,28)/t13-/m0/s1.
What are the key properties of 5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide?
5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(1,3-dihydroxypropan-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 129145250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).