3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide

C24H29N5O3 — CID 160742634

IUPAC3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide
SMILESCCC(=O)N1c2ccccc2[C@H](Nc2ccc(C3(C(N)=O)CN(C(N)=O)C3)cc2)C[C@@H]1C
InChIInChI=1S/C24H29N5O3/c1-3-21(30)29-15(2)12-19(18-6-4-5-7-20(18)29)27-17-10-8-16(9-11-17)24(22(25)31)13-28(14-24)23(26)32/h4-11,15,19,27H,3,12-14H2,1-2H3,(H2,25,31)(H2,26,32)/t15-,19+/m0/s1
InChIKeyRVUAEUSYNWVUNP-HNAYVOBHSA-N
MW435.53 g/mol
LogP2.49
Rot. Bonds5

About 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide

3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide (PubChem CID 160742634) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide
PubChem CID160742634
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide
SMILESCCC(=O)N1c2ccccc2[C@H](Nc2ccc(C3(C(N)=O)CN(C(N)=O)C3)cc2)C[C@@H]1C
InChIInChI=1S/C24H29N5O3/c1-3-21(30)29-15(2)12-19(18-6-4-5-7-20(18)29)27-17-10-8-16(9-11-17)24(22(25)31)13-28(14-24)23(26)32/h4-11,15,19,27H,3,12-14H2,1-2H3,(H2,25,31)(H2,26,32)/t15-,19+/m0/s1
InChIKeyRVUAEUSYNWVUNP-HNAYVOBHSA-N
XLogP2.49
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.49
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
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
N-(2-aminoethyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzenesulfonamide
CID 153347937
1-[2-methyl-4-[(6-methyl-3-pyridinyl)amino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 139548227
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
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
[1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid
CID 175073231
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperidine-4-carboxamide;hydrochloride
CID 153348206

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide?
The IUPAC name of 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide (CID 160742634) is 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide.
What is the SMILES notation for 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide?
The canonical SMILES for 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide is CCC(=O)N1c2ccccc2[C@H](Nc2ccc(C3(C(N)=O)CN(C(N)=O)C3)cc2)C[C@@H]1C.
What is the InChIKey of 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide?
The InChIKey is RVUAEUSYNWVUNP-HNAYVOBHSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-3-21(30)29-15(2)12-19(18-6-4-5-7-20(18)29)27-17-10-8-16(9-11-17)24(22(25)31)13-28(14-24)23(26)32/h4-11,15,19,27H,3,12-14H2,1-2H3,(H2,25,31)(H2,26,32)/t15-,19+/m0/s1.
What are the key properties of 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide?
3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide has a molecular weight of 435.53 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide is sourced from PubChem (CID 160742634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).