1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one

C27H32N2O3 — CID 70666255

IUPAC1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C27H32N2O3/c1-26(2)23-15-20-21(10-7-11-22(20)30)27(26,3)12-13-29(23)25(32)19-14-24(31)28(17-19)16-18-8-5-4-6-9-18/h4-11,19,23,30H,12-17H2,1-3H3/t19?,23-,27+/m1/s1
InChIKeyHWJZREMJMSSZCC-ODBRLQTDSA-N
MW432.56 g/mol
LogP3.88
Rot. Bonds3

About 1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one

1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one (PubChem CID 70666255) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one
PubChem CID70666255
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C27H32N2O3/c1-26(2)23-15-20-21(10-7-11-22(20)30)27(26,3)12-13-29(23)25(32)19-14-24(31)28(17-19)16-18-8-5-4-6-9-18/h4-11,19,23,30H,12-17H2,1-3H3/t19?,23-,27+/m1/s1
InChIKeyHWJZREMJMSSZCC-ODBRLQTDSA-N
XLogP3.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one with MolForge

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Related Compounds

[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 70666249
1-[2-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]butan-1-one
CID 58497766
(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58123500
1-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperidine-2-carboxylic acid
CID 119137735
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 56807347
1-benzyl-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561502
1-benzyl-4-[4-(3-methylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535494
(3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58497751
tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29127771
1-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 124700078
1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 124700427
(4R)-4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 27509800

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one (CID 70666255) is 1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one is CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one?
The InChIKey is HWJZREMJMSSZCC-ODBRLQTDSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-26(2)23-15-20-21(10-7-11-22(20)30)27(26,3)12-13-29(23)25(32)19-14-24(31)28(17-19)16-18-8-5-4-6-9-18/h4-11,19,23,30H,12-17H2,1-3H3/t19?,23-,27+/m1/s1.
What are the key properties of 1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one?
1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one has a molecular weight of 432.56 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 70666255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).