(2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide

C22H29N3O2 — CID 52519660

IUPAC(2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1C[C@H](C)N(Cc2ccn(C)c(=O)c2)c2ccccc21
InChIInChI=1S/C22H29N3O2/c1-5-15(2)23-22(27)19-12-16(3)25(20-9-7-6-8-18(19)20)14-17-10-11-24(4)21(26)13-17/h6-11,13,15-16,19H,5,12,14H2,1-4H3,(H,23,27)/t15-,16-,19-/m0/s1
InChIKeyXBIWYFBBVLPTOL-BXWFABGCSA-N
MW367.49 g/mol
LogP3.18
Rot. Bonds5

About (2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide

(2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 52519660) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID52519660
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1C[C@H](C)N(Cc2ccn(C)c(=O)c2)c2ccccc21
InChIInChI=1S/C22H29N3O2/c1-5-15(2)23-22(27)19-12-16(3)25(20-9-7-6-8-18(19)20)14-17-10-11-24(4)21(26)13-17/h6-11,13,15-16,19H,5,12,14H2,1-4H3,(H,23,27)/t15-,16-,19-/m0/s1
InChIKeyXBIWYFBBVLPTOL-BXWFABGCSA-N
XLogP3.18
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide (CID 52519660) is (2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide is CC[C@H](C)NC(=O)[C@H]1C[C@H](C)N(Cc2ccn(C)c(=O)c2)c2ccccc21.
What is the InChIKey of (2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is XBIWYFBBVLPTOL-BXWFABGCSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-5-15(2)23-22(27)19-12-16(3)25(20-9-7-6-8-18(19)20)14-17-10-11-24(4)21(26)13-17/h6-11,13,15-16,19H,5,12,14H2,1-4H3,(H,23,27)/t15-,16-,19-/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide?
(2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 367.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 52519660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).