[4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate

C24H26N4O4 — CID 175077941

IUPAC[4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate
SMILESCCC(=O)N1c2ccccc2[C@H](Nc2ccc(NC(=O)C#CCOC(N)=O)cc2)C[C@@H]1C
InChIInChI=1S/C24H26N4O4/c1-3-23(30)28-16(2)15-20(19-7-4-5-8-21(19)28)26-17-10-12-18(13-11-17)27-22(29)9-6-14-32-24(25)31/h4-5,7-8,10-13,16,20,26H,3,14-15H2,1-2H3,(H2,25,31)(H,27,29)/t16-,20+/m0/s1
InChIKeyXFVQFLAAIBIKKC-OXJNMPFZSA-N
MW434.50 g/mol
LogP3.41
Rot. Bonds5

About [4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate

[4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate (PubChem CID 175077941) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is [4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate.

Molecular Properties

Compound Name[4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate
PubChem CID175077941
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name[4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate
SMILESCCC(=O)N1c2ccccc2[C@H](Nc2ccc(NC(=O)C#CCOC(N)=O)cc2)C[C@@H]1C
InChIInChI=1S/C24H26N4O4/c1-3-23(30)28-16(2)15-20(19-7-4-5-8-21(19)28)26-17-10-12-18(13-11-17)27-22(29)9-6-14-32-24(25)31/h4-5,7-8,10-13,16,20,26H,3,14-15H2,1-2H3,(H2,25,31)(H,27,29)/t16-,20+/m0/s1
InChIKeyXFVQFLAAIBIKKC-OXJNMPFZSA-N
XLogP3.41
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate with MolForge

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Related Compounds

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
(2R)-2-amino-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanamide
CID 153347967
1-[2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 139548220
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-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperidine-4-carboxamide;hydrochloride
CID 153348206
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride
CID 153348132
3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide
CID 160742634
N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride
CID 153347898
[1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid
CID 175073231
4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[4-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]amino]-4-oxobut-2-ynyl]benzamide
CID 155674961
1-[2-methyl-4-[(6-methyl-3-pyridinyl)amino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 139548227

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate?
The IUPAC name of [4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate (CID 175077941) is [4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate.
What is the SMILES notation for [4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate?
The canonical SMILES for [4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate is CCC(=O)N1c2ccccc2[C@H](Nc2ccc(NC(=O)C#CCOC(N)=O)cc2)C[C@@H]1C.
What is the InChIKey of [4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate?
The InChIKey is XFVQFLAAIBIKKC-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-3-23(30)28-16(2)15-20(19-7-4-5-8-21(19)28)26-17-10-12-18(13-11-17)27-22(29)9-6-14-32-24(25)31/h4-5,7-8,10-13,16,20,26H,3,14-15H2,1-2H3,(H2,25,31)(H,27,29)/t16-,20+/m0/s1.
What are the key properties of [4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate?
[4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate has a molecular weight of 434.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate is sourced from PubChem (CID 175077941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).