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

C22H24ClN3O4 — CID 135377920

IUPAC[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]-methylcarbamic acid
SMILESCC(C)Oc1cc2[nH]c(=O)c([C@H](C)Nc3cccc(N(C)C(=O)O)c3)cc2cc1Cl
InChIInChI=1S/C22H24ClN3O4/c1-12(2)30-20-11-19-14(9-18(20)23)8-17(21(27)25-19)13(3)24-15-6-5-7-16(10-15)26(4)22(28)29/h5-13,24H,1-4H3,(H,25,27)(H,28,29)/t13-/m0/s1
InChIKeyQUQIGUXTCBTUJB-ZDUSSCGKSA-N
MW429.90 g/mol
LogP5.26
Rot. Bonds6

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

[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]-methylcarbamic acid (PubChem CID 135377920) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is [3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]-methylcarbamic acid
PubChem CID135377920
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]-methylcarbamic acid
SMILESCC(C)Oc1cc2[nH]c(=O)c([C@H](C)Nc3cccc(N(C)C(=O)O)c3)cc2cc1Cl
InChIInChI=1S/C22H24ClN3O4/c1-12(2)30-20-11-19-14(9-18(20)23)8-17(21(27)25-19)13(3)24-15-6-5-7-16(10-15)26(4)22(28)29/h5-13,24H,1-4H3,(H,25,27)(H,28,29)/t13-/m0/s1
InChIKeyQUQIGUXTCBTUJB-ZDUSSCGKSA-N
XLogP5.26
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]-methylcarbamic acid with MolForge

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Related Compounds

N-[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]acetamide
CID 118955578
methyl N-[3-[[(1S)-1-(6-chloro-7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]amino]phenyl]carbamate
CID 118955725
6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-propan-2-yloxy-1H-quinolin-2-one
CID 135378474
3-[1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]benzamide
CID 135378436
6-chloro-7-methoxy-3-[1-[3-(5-methyltetrazol-1-yl)anilino]ethyl]-1H-quinolin-2-one
CID 135378403
2-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]-4-methyl-1,3-thiazole-5-carbonitrile
CID 122637548
6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
CID 118955631
[2-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]-4-pyridinyl]-methylcarbamic acid
CID 135378396
5-[(2R)-2-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)propyl]-1-methyl-6-oxopyridine-2-carbonitrile
CID 170254466
6-chloro-3-[1-[(4-imidazol-1-yl-2-pyridinyl)amino]ethyl]-7-methoxy-1H-quinolin-2-one
CID 134364024
N-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide
CID 118955659
CID 154597526
CID 154597526

Frequently Asked Questions

What is the IUPAC name of [3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]-methylcarbamic acid?
The IUPAC name of [3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]-methylcarbamic acid (CID 135377920) is [3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]-methylcarbamic acid.
What is the SMILES notation for [3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]-methylcarbamic acid?
The canonical SMILES for [3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]-methylcarbamic acid is CC(C)Oc1cc2[nH]c(=O)c([C@H](C)Nc3cccc(N(C)C(=O)O)c3)cc2cc1Cl.
What is the InChIKey of [3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]-methylcarbamic acid?
The InChIKey is QUQIGUXTCBTUJB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-12(2)30-20-11-19-14(9-18(20)23)8-17(21(27)25-19)13(3)24-15-6-5-7-16(10-15)26(4)22(28)29/h5-13,24H,1-4H3,(H,25,27)(H,28,29)/t13-/m0/s1.
What are the key properties of [3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]-methylcarbamic acid?
[3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]-methylcarbamic acid has a molecular weight of 429.90 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1S)-1-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)ethyl]amino]phenyl]-methylcarbamic acid is sourced from PubChem (CID 135377920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).