(1-benzylpiperidin-4-yl) 9-quinoxalin-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

C27H31N5O3 — CID 170258272

IUPAC(1-benzylpiperidin-4-yl) 9-quinoxalin-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESO=C(OC1CCN(Cc2ccccc2)CC1)N1CC2COCC(C1)N2c1cnc2ccccc2n1
InChIInChI=1S/C27H31N5O3/c33-27(35-23-10-12-30(13-11-23)15-20-6-2-1-3-7-20)31-16-21-18-34-19-22(17-31)32(21)26-14-28-24-8-4-5-9-25(24)29-26/h1-9,14,21-23H,10-13,15-19H2
InChIKeyXZWAPAJAICMMIL-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.32
Rot. Bonds4

About (1-benzylpiperidin-4-yl) 9-quinoxalin-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

(1-benzylpiperidin-4-yl) 9-quinoxalin-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 170258272) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl) 9-quinoxalin-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl) 9-quinoxalin-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID170258272
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name(1-benzylpiperidin-4-yl) 9-quinoxalin-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESO=C(OC1CCN(Cc2ccccc2)CC1)N1CC2COCC(C1)N2c1cnc2ccccc2n1
InChIInChI=1S/C27H31N5O3/c33-27(35-23-10-12-30(13-11-23)15-20-6-2-1-3-7-20)31-16-21-18-34-19-22(17-31)32(21)26-14-28-24-8-4-5-9-25(24)29-26/h1-9,14,21-23H,10-13,15-19H2
InChIKeyXZWAPAJAICMMIL-UHFFFAOYSA-N
XLogP3.32
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1-benzylpiperidin-4-yl) 9-quinoxalin-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Related Compounds

(1-benzylpiperidin-4-yl) (2R,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carboxylate
CID 166704535
(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 167450317
(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704572
(1-benzylpiperidin-4-yl) 3-oxobutanoate
CID 13108113
(1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 166704506
(1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate
CID 18919766
(1-benzylpiperidin-4-yl) (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704879
(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704537
N-[(3R)-1-benzylpyrrolidin-3-yl]-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-sulfonamide
CID 166097333
(1-benzylpiperidin-4-yl) prop-2-enyl carbonate
CID 11242829
(1-benzylpiperidin-4-yl) 2-methylbenzoate
CID 18919792
(1-benzylpiperidin-4-yl) N-(1,1-diphenylethyl)carbamate
CID 10693138

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl) 9-quinoxalin-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of (1-benzylpiperidin-4-yl) 9-quinoxalin-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (CID 170258272) is (1-benzylpiperidin-4-yl) 9-quinoxalin-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for (1-benzylpiperidin-4-yl) 9-quinoxalin-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for (1-benzylpiperidin-4-yl) 9-quinoxalin-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is O=C(OC1CCN(Cc2ccccc2)CC1)N1CC2COCC(C1)N2c1cnc2ccccc2n1.
What is the InChIKey of (1-benzylpiperidin-4-yl) 9-quinoxalin-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is XZWAPAJAICMMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c33-27(35-23-10-12-30(13-11-23)15-20-6-2-1-3-7-20)31-16-21-18-34-19-22(17-31)32(21)26-14-28-24-8-4-5-9-25(24)29-26/h1-9,14,21-23H,10-13,15-19H2.
What are the key properties of (1-benzylpiperidin-4-yl) 9-quinoxalin-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
(1-benzylpiperidin-4-yl) 9-quinoxalin-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl) 9-quinoxalin-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 170258272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).