(3S)-4-(3,3-dimethyl-2-oxo-4-quinolin-5-ylazetidin-1-yl)adamantane-1-carboxylic acid

C25H28N2O3 — CID 46184591

IUPAC(3S)-4-(3,3-dimethyl-2-oxo-4-quinolin-5-ylazetidin-1-yl)adamantane-1-carboxylic acid
SMILESCC1(C)C(=O)N(C2C3CC4C[C@H]2CC(C(=O)O)(C4)C3)C1c1cccc2ncccc12
InChIInChI=1S/C25H28N2O3/c1-24(2)21(18-5-3-7-19-17(18)6-4-8-26-19)27(22(24)28)20-15-9-14-10-16(20)13-25(11-14,12-15)23(29)30/h3-8,14-16,20-21H,9-13H2,1-2H3,(H,29,30)/t14?,15-,16?,20?,21?,25?/m0/s1
InChIKeyISNOTAKYTBOUFA-SCRCHYRPSA-N
MW404.51 g/mol
LogP4.42
Rot. Bonds3

About (3S)-4-(3,3-dimethyl-2-oxo-4-quinolin-5-ylazetidin-1-yl)adamantane-1-carboxylic acid

(3S)-4-(3,3-dimethyl-2-oxo-4-quinolin-5-ylazetidin-1-yl)adamantane-1-carboxylic acid (PubChem CID 46184591) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (3S)-4-(3,3-dimethyl-2-oxo-4-quinolin-5-ylazetidin-1-yl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(3,3-dimethyl-2-oxo-4-quinolin-5-ylazetidin-1-yl)adamantane-1-carboxylic acid
PubChem CID46184591
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name(3S)-4-(3,3-dimethyl-2-oxo-4-quinolin-5-ylazetidin-1-yl)adamantane-1-carboxylic acid
SMILESCC1(C)C(=O)N(C2C3CC4C[C@H]2CC(C(=O)O)(C4)C3)C1c1cccc2ncccc12
InChIInChI=1S/C25H28N2O3/c1-24(2)21(18-5-3-7-19-17(18)6-4-8-26-19)27(22(24)28)20-15-9-14-10-16(20)13-25(11-14,12-15)23(29)30/h3-8,14-16,20-21H,9-13H2,1-2H3,(H,29,30)/t14?,15-,16?,20?,21?,25?/m0/s1
InChIKeyISNOTAKYTBOUFA-SCRCHYRPSA-N
XLogP4.42
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-(3,3-dimethyl-2-naphthalen-1-yl-4-oxoazetidin-1-yl)adamantane-1-carboxamide
CID 46184586
4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid
CID 59248948
1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one
CID 46185877
4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxamide
CID 59248940
4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]-N-cyclohexyladamantane-1-carboxamide
CID 59248945
(3S)-4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]adamantane-1-carboxamide
CID 46183410
(3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid
CID 123182855
4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid
CID 123256079
1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one
CID 59248955
[4-[3,3-dimethyl-2-oxo-4-(1-pyridin-2-ylcyclopropyl)azetidin-1-yl]-1-adamantyl] formate
CID 87308337
4-(4-methyl-4-naphthalen-2-yl-2-oxoimidazolidin-1-yl)adamantane-1-carboxylic acid
CID 142761153
3-methyl-5-quinolin-5-yl-1,3-thiazolidine-2,4-dione
CID 174351895

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,3-dimethyl-2-oxo-4-quinolin-5-ylazetidin-1-yl)adamantane-1-carboxylic acid?
The IUPAC name of (3S)-4-(3,3-dimethyl-2-oxo-4-quinolin-5-ylazetidin-1-yl)adamantane-1-carboxylic acid (CID 46184591) is (3S)-4-(3,3-dimethyl-2-oxo-4-quinolin-5-ylazetidin-1-yl)adamantane-1-carboxylic acid.
What is the SMILES notation for (3S)-4-(3,3-dimethyl-2-oxo-4-quinolin-5-ylazetidin-1-yl)adamantane-1-carboxylic acid?
The canonical SMILES for (3S)-4-(3,3-dimethyl-2-oxo-4-quinolin-5-ylazetidin-1-yl)adamantane-1-carboxylic acid is CC1(C)C(=O)N(C2C3CC4C[C@H]2CC(C(=O)O)(C4)C3)C1c1cccc2ncccc12.
What is the InChIKey of (3S)-4-(3,3-dimethyl-2-oxo-4-quinolin-5-ylazetidin-1-yl)adamantane-1-carboxylic acid?
The InChIKey is ISNOTAKYTBOUFA-SCRCHYRPSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-24(2)21(18-5-3-7-19-17(18)6-4-8-26-19)27(22(24)28)20-15-9-14-10-16(20)13-25(11-14,12-15)23(29)30/h3-8,14-16,20-21H,9-13H2,1-2H3,(H,29,30)/t14?,15-,16?,20?,21?,25?/m0/s1.
What are the key properties of (3S)-4-(3,3-dimethyl-2-oxo-4-quinolin-5-ylazetidin-1-yl)adamantane-1-carboxylic acid?
(3S)-4-(3,3-dimethyl-2-oxo-4-quinolin-5-ylazetidin-1-yl)adamantane-1-carboxylic acid has a molecular weight of 404.51 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,3-dimethyl-2-oxo-4-quinolin-5-ylazetidin-1-yl)adamantane-1-carboxylic acid is sourced from PubChem (CID 46184591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).