[(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid

C23H24BrN5O3 — CID 141424383

IUPAC[(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid
SMILESCCC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(N2CCC[C@H](NC(=O)O)C2)nc1
InChIInChI=1S/C23H24BrN5O3/c1-2-20(30)18-12-25-19-7-5-14(24)10-17(19)22(18)27-15-6-8-21(26-11-15)29-9-3-4-16(13-29)28-23(31)32/h5-8,10-12,16,28H,2-4,9,13H2,1H3,(H,25,27)(H,31,32)/t16-/m0/s1
InChIKeyRCIFKFSJGCPWTC-INIZCTEOSA-N
MW498.38 g/mol
LogP4.97
Rot. Bonds6

About [(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid

[(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid (PubChem CID 141424383) has the molecular formula C23H24BrN5O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is [(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid
PubChem CID141424383
Molecular FormulaC23H24BrN5O3
Molecular Weight498.38 g/mol
Exact Mass497.11
IUPAC Name[(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid
SMILESCCC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(N2CCC[C@H](NC(=O)O)C2)nc1
InChIInChI=1S/C23H24BrN5O3/c1-2-20(30)18-12-25-19-7-5-14(24)10-17(19)22(18)27-15-6-8-21(26-11-15)29-9-3-4-16(13-29)28-23(31)32/h5-8,10-12,16,28H,2-4,9,13H2,1H3,(H,25,27)(H,31,32)/t16-/m0/s1
InChIKeyRCIFKFSJGCPWTC-INIZCTEOSA-N
XLogP4.97
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

[6-bromo-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]-cyclopropylmethanone
CID 66715701
1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one
CID 86692981
tert-butyl N-[(3R)-1-[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoyl-1,5-naphthyridin-4-yl]amino]-2-pyridinyl]piperidin-3-yl]carbamate
CID 136981883
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride
CID 86692972
tert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate
CID 66715698
1-[4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-[3-methyl-4-(methylideneamino)phenyl]quinolin-3-yl]ethanone
CID 123270339
2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid
CID 66715486
tert-butyl N-[2-[[5-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]-2-pyridinyl]oxy]ethyl]carbamate
CID 66715668
[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]carbamic acid
CID 135281348
ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
CID 1189464
[6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone
CID 123814929
N-[1-(5-bromo-2-pyridinyl)piperidin-3-yl]-1-methylpyrazole-3-carboxamide
CID 171993788

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid (CID 141424383) is [(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid is CCC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(N2CCC[C@H](NC(=O)O)C2)nc1.
What is the InChIKey of [(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid?
The InChIKey is RCIFKFSJGCPWTC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24BrN5O3/c1-2-20(30)18-12-25-19-7-5-14(24)10-17(19)22(18)27-15-6-8-21(26-11-15)29-9-3-4-16(13-29)28-23(31)32/h5-8,10-12,16,28H,2-4,9,13H2,1H3,(H,25,27)(H,31,32)/t16-/m0/s1.
What are the key properties of [(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid?
[(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid has a molecular weight of 498.38 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 141424383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).