1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C22H25N3O — CID 90434772

IUPAC1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESC=Cc1ccc(N[C@H]2c3ccccc3N(C(C)=O)[C@@H](C3CC3)[C@@H]2C)nc1
InChIInChI=1S/C22H25N3O/c1-4-16-9-12-20(23-13-16)24-21-14(2)22(17-10-11-17)25(15(3)26)19-8-6-5-7-18(19)21/h4-9,12-14,17,21-22H,1,10-11H2,2-3H3,(H,23,24)/t14-,21-,22-/m1/s1
InChIKeyCVLGVEYBXMJSIH-KHIBUBOWSA-N
MW347.46 g/mol
LogP4.66
Rot. Bonds4

About 1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 90434772) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID90434772
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESC=Cc1ccc(N[C@H]2c3ccccc3N(C(C)=O)[C@@H](C3CC3)[C@@H]2C)nc1
InChIInChI=1S/C22H25N3O/c1-4-16-9-12-20(23-13-16)24-21-14(2)22(17-10-11-17)25(15(3)26)19-8-6-5-7-18(19)21/h4-9,12-14,17,21-22H,1,10-11H2,2-3H3,(H,23,24)/t14-,21-,22-/m1/s1
InChIKeyCVLGVEYBXMJSIH-KHIBUBOWSA-N
XLogP4.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 90434772) is 1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is C=Cc1ccc(N[C@H]2c3ccccc3N(C(C)=O)[C@@H](C3CC3)[C@@H]2C)nc1.
What is the InChIKey of 1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is CVLGVEYBXMJSIH-KHIBUBOWSA-N. The full InChI is InChI=1S/C22H25N3O/c1-4-16-9-12-20(23-13-16)24-21-14(2)22(17-10-11-17)25(15(3)26)19-8-6-5-7-18(19)21/h4-9,12-14,17,21-22H,1,10-11H2,2-3H3,(H,23,24)/t14-,21-,22-/m1/s1.
What are the key properties of 1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 347.46 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 90434772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).