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

C23H29NO4 — CID 4964055

IUPAC[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H29NO4/c1-15(20(25)24-8-4-6-18-5-2-3-7-19(18)24)28-21(26)22-10-16-9-17(11-22)13-23(27,12-16)14-22/h2-3,5,7,15-17,27H,4,6,8-14H2,1H3
InChIKeyMQPBUPVELVBFHP-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.23
Rot. Bonds3

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

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 4964055) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate
PubChem CID4964055
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H29NO4/c1-15(20(25)24-8-4-6-18-5-2-3-7-19(18)24)28-21(26)22-10-16-9-17(11-22)13-23(27,12-16)14-22/h2-3,5,7,15-17,27H,4,6,8-14H2,1H3
InChIKeyMQPBUPVELVBFHP-UHFFFAOYSA-N
XLogP3.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate (CID 4964055) is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate is CC(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(=O)N1CCCc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is MQPBUPVELVBFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-15(20(25)24-8-4-6-18-5-2-3-7-19(18)24)28-21(26)22-10-16-9-17(11-22)13-23(27,12-16)14-22/h2-3,5,7,15-17,27H,4,6,8-14H2,1H3.
What are the key properties of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate?
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 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] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 4964055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).