(2S,3S,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]-3-methyl-N-(oxan-4-yl)-3,4-dihydro-2H-quinoline-6-carboxamide

C26H35FN4O3 — CID 139325956

IUPAC(2S,3S,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]-3-methyl-N-(oxan-4-yl)-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC[C@H]1[C@H](C)[C@@H](/N=C2\CC(C)C(F)=CN2)c2cc(C(=O)NC3CCOCC3)ccc2N1C(C)=O
InChIInChI=1S/C26H35FN4O3/c1-5-22-16(3)25(30-24-12-15(2)21(27)14-28-24)20-13-18(6-7-23(20)31(22)17(4)32)26(33)29-19-8-10-34-11-9-19/h6-7,13-16,19,22,25H,5,8-12H2,1-4H3,(H,28,30)(H,29,33)/t15?,16-,22-,25+/m0/s1
InChIKeyBGOQMTTUKYXBJX-LTQZPNCQSA-N
MW470.59 g/mol
LogP4.26
Rot. Bonds4

About (2S,3S,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]-3-methyl-N-(oxan-4-yl)-3,4-dihydro-2H-quinoline-6-carboxamide

(2S,3S,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]-3-methyl-N-(oxan-4-yl)-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 139325956) has the molecular formula C26H35FN4O3 and a molecular weight of 470.59 g/mol. Its IUPAC name is (2S,3S,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]-3-methyl-N-(oxan-4-yl)-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]-3-methyl-N-(oxan-4-yl)-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID139325956
Molecular FormulaC26H35FN4O3
Molecular Weight470.59 g/mol
Exact Mass470.27
IUPAC Name(2S,3S,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]-3-methyl-N-(oxan-4-yl)-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC[C@H]1[C@H](C)[C@@H](/N=C2\CC(C)C(F)=CN2)c2cc(C(=O)NC3CCOCC3)ccc2N1C(C)=O
InChIInChI=1S/C26H35FN4O3/c1-5-22-16(3)25(30-24-12-15(2)21(27)14-28-24)20-13-18(6-7-23(20)31(22)17(4)32)26(33)29-19-8-10-34-11-9-19/h6-7,13-16,19,22,25H,5,8-12H2,1-4H3,(H,28,30)(H,29,33)/t15?,16-,22-,25+/m0/s1
InChIKeyBGOQMTTUKYXBJX-LTQZPNCQSA-N
XLogP4.26
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]-3-methyl-N-(oxan-4-yl)-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of (2S,3S,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]-3-methyl-N-(oxan-4-yl)-3,4-dihydro-2H-quinoline-6-carboxamide (CID 139325956) is (2S,3S,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]-3-methyl-N-(oxan-4-yl)-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for (2S,3S,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]-3-methyl-N-(oxan-4-yl)-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for (2S,3S,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]-3-methyl-N-(oxan-4-yl)-3,4-dihydro-2H-quinoline-6-carboxamide is CC[C@H]1[C@H](C)[C@@H](/N=C2\CC(C)C(F)=CN2)c2cc(C(=O)NC3CCOCC3)ccc2N1C(C)=O.
What is the InChIKey of (2S,3S,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]-3-methyl-N-(oxan-4-yl)-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is BGOQMTTUKYXBJX-LTQZPNCQSA-N. The full InChI is InChI=1S/C26H35FN4O3/c1-5-22-16(3)25(30-24-12-15(2)21(27)14-28-24)20-13-18(6-7-23(20)31(22)17(4)32)26(33)29-19-8-10-34-11-9-19/h6-7,13-16,19,22,25H,5,8-12H2,1-4H3,(H,28,30)(H,29,33)/t15?,16-,22-,25+/m0/s1.
What are the key properties of (2S,3S,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]-3-methyl-N-(oxan-4-yl)-3,4-dihydro-2H-quinoline-6-carboxamide?
(2S,3S,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]-3-methyl-N-(oxan-4-yl)-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 470.59 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methyl-3,4-dihydro-1H-pyridin-2-ylidene)amino]-3-methyl-N-(oxan-4-yl)-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 139325956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).