5-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile

C22H21ClN4O3 — CID 118955426

IUPAC5-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile
SMILESC[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(OCC3CC3)cc2[nH]c1=O
InChIInChI=1S/C22H21ClN4O3/c1-12(25-18-6-5-15(10-24)27(2)22(18)29)16-7-14-8-17(23)20(30-11-13-3-4-13)9-19(14)26-21(16)28/h5-9,12-13,25H,3-4,11H2,1-2H3,(H,26,28)/t12-/m0/s1
InChIKeyMWYSDNPPAIJPJV-LBPRGKRZSA-N
MW424.89 g/mol
LogP3.71
Rot. Bonds6

About 5-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile

5-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile (PubChem CID 118955426) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 5-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile
PubChem CID118955426
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name5-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile
SMILESC[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(OCC3CC3)cc2[nH]c1=O
InChIInChI=1S/C22H21ClN4O3/c1-12(25-18-6-5-15(10-24)27(2)22(18)29)16-7-14-8-17(23)20(30-11-13-3-4-13)9-19(14)26-21(16)28/h5-9,12-13,25H,3-4,11H2,1-2H3,(H,26,28)/t12-/m0/s1
InChIKeyMWYSDNPPAIJPJV-LBPRGKRZSA-N
XLogP3.71
TPSA99.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile?
The IUPAC name of 5-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile (CID 118955426) is 5-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile.
What is the SMILES notation for 5-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile?
The canonical SMILES for 5-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile is C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(OCC3CC3)cc2[nH]c1=O.
What is the InChIKey of 5-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile?
The InChIKey is MWYSDNPPAIJPJV-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-12(25-18-6-5-15(10-24)27(2)22(18)29)16-7-14-8-17(23)20(30-11-13-3-4-13)9-19(14)26-21(16)28/h5-9,12-13,25H,3-4,11H2,1-2H3,(H,26,28)/t12-/m0/s1.
What are the key properties of 5-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile?
5-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile has a molecular weight of 424.89 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-[6-chloro-7-(cyclopropylmethoxy)-2-oxo-1H-quinolin-3-yl]ethyl]amino]-1-methyl-6-oxopyridine-2-carbonitrile is sourced from PubChem (CID 118955426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).