N-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide

C22H24ClN3O3 — CID 118955578

IUPACN-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(N[C@@H](C)c2cc3cc(Cl)c(OC(C)C)cc3[nH]c2=O)c1
InChIInChI=1S/C22H24ClN3O3/c1-12(2)29-21-11-20-15(9-19(21)23)8-18(22(28)26-20)13(3)24-16-6-5-7-17(10-16)25-14(4)27/h5-13,24H,1-4H3,(H,25,27)(H,26,28)/t13-/m0/s1
InChIKeyKNTAQOYJAUNOET-ZDUSSCGKSA-N
MW413.91 g/mol
LogP5.10
Rot. Bonds6

About N-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide

N-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide (PubChem CID 118955578) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide
PubChem CID118955578
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC NameN-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(N[C@@H](C)c2cc3cc(Cl)c(OC(C)C)cc3[nH]c2=O)c1
InChIInChI=1S/C22H24ClN3O3/c1-12(2)29-21-11-20-15(9-19(21)23)8-18(22(28)26-20)13(3)24-16-6-5-7-17(10-16)25-14(4)27/h5-13,24H,1-4H3,(H,25,27)(H,26,28)/t13-/m0/s1
InChIKeyKNTAQOYJAUNOET-ZDUSSCGKSA-N
XLogP5.10
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide (CID 118955578) is N-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide is CC(=O)Nc1cccc(N[C@@H](C)c2cc3cc(Cl)c(OC(C)C)cc3[nH]c2=O)c1.
What is the InChIKey of N-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide?
The InChIKey is KNTAQOYJAUNOET-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-12(2)29-21-11-20-15(9-19(21)23)8-18(22(28)26-20)13(3)24-16-6-5-7-17(10-16)25-14(4)27/h5-13,24H,1-4H3,(H,25,27)(H,26,28)/t13-/m0/s1.
What are the key properties of N-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide?
N-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide has a molecular weight of 413.91 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide is sourced from PubChem (CID 118955578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).