[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C28H36N2O4 — CID 24650025

IUPAC[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(OC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C28H36N2O4/c1-18(25(31)29-10-4-7-22-6-2-3-8-23(22)29)34-26(32)24-9-5-11-30(24)27(33)28-15-19-12-20(16-28)14-21(13-19)17-28/h2-3,6,8,18-21,24H,4-5,7,9-17H2,1H3
InChIKeyFZKIAPMWUHJQNT-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.10
Rot. Bonds4

About [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 24650025) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID24650025
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(OC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C28H36N2O4/c1-18(25(31)29-10-4-7-22-6-2-3-8-23(22)29)34-26(32)24-9-5-11-30(24)27(33)28-15-19-12-20(16-28)14-21(13-19)17-28/h2-3,6,8,18-21,24H,4-5,7,9-17H2,1H3
InChIKeyFZKIAPMWUHJQNT-UHFFFAOYSA-N
XLogP4.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 25487545
[1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55421281
[1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 167807676
[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55481645
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 42901597
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 42903277
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenoxypropan-1-one
CID 2904377
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 29246800
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 18157970
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23972121

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 24650025) is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is CC(OC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCCc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is FZKIAPMWUHJQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-18(25(31)29-10-4-7-22-6-2-3-8-23(22)29)34-26(32)24-9-5-11-30(24)27(33)28-15-19-12-20(16-28)14-21(13-19)17-28/h2-3,6,8,18-21,24H,4-5,7,9-17H2,1H3.
What are the key properties of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 24650025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).