[1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid

C24H28N4O4 — CID 175073231

IUPAC[1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid
SMILESCCC(=O)N1c2ccccc2[C@H](Nc2ccc(C(=O)N3CC(NC(=O)O)C3)cc2)C[C@@H]1C
InChIInChI=1S/C24H28N4O4/c1-3-22(29)28-15(2)12-20(19-6-4-5-7-21(19)28)25-17-10-8-16(9-11-17)23(30)27-13-18(14-27)26-24(31)32/h4-11,15,18,20,25-26H,3,12-14H2,1-2H3,(H,31,32)/t15-,20+/m0/s1
InChIKeyDIKUSYPVHZRDCL-MGPUTAFESA-N
MW436.51 g/mol
LogP3.47
Rot. Bonds5

About [1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid

[1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid (PubChem CID 175073231) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is [1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid
PubChem CID175073231
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name[1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid
SMILESCCC(=O)N1c2ccccc2[C@H](Nc2ccc(C(=O)N3CC(NC(=O)O)C3)cc2)C[C@@H]1C
InChIInChI=1S/C24H28N4O4/c1-3-22(29)28-15(2)12-20(19-6-4-5-7-21(19)28)25-17-10-8-16(9-11-17)23(30)27-13-18(14-27)26-24(31)32/h4-11,15,18,20,25-26H,3,12-14H2,1-2H3,(H,31,32)/t15-,20+/m0/s1
InChIKeyDIKUSYPVHZRDCL-MGPUTAFESA-N
XLogP3.47
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 139548220
3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid
CID 175077923
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanamide
CID 160893183
2-amino-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide
CID 153348007
1-[2-methyl-4-[(6-methyl-3-pyridinyl)amino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 139548227
(2R)-2-amino-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanamide
CID 153347967
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide
CID 153347821
N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride
CID 153347898
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride
CID 153348132
[4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate
CID 175077941
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-bromophenyl)methanone
CID 2843974
3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide
CID 160742634

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid?
The IUPAC name of [1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid (CID 175073231) is [1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid?
The canonical SMILES for [1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid is CCC(=O)N1c2ccccc2[C@H](Nc2ccc(C(=O)N3CC(NC(=O)O)C3)cc2)C[C@@H]1C.
What is the InChIKey of [1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid?
The InChIKey is DIKUSYPVHZRDCL-MGPUTAFESA-N. The full InChI is InChI=1S/C24H28N4O4/c1-3-22(29)28-15(2)12-20(19-6-4-5-7-21(19)28)25-17-10-8-16(9-11-17)23(30)27-13-18(14-27)26-24(31)32/h4-11,15,18,20,25-26H,3,12-14H2,1-2H3,(H,31,32)/t15-,20+/m0/s1.
What are the key properties of [1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid?
[1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid has a molecular weight of 436.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid is sourced from PubChem (CID 175073231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).