[(1R)-4-(2-aminoethyl)cyclooctyl]-[(2S)-2-benzhydrylpyrrolidin-1-yl]methanone

C28H38N2O — CID 142080675

IUPAC[(1R)-4-(2-aminoethyl)cyclooctyl]-[(2S)-2-benzhydrylpyrrolidin-1-yl]methanone
SMILESNCCC1CCCC[C@@H](C(=O)N2CCC[C@H]2C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H38N2O/c29-20-19-22-10-7-8-15-25(18-17-22)28(31)30-21-9-16-26(30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-6,11-14,22,25-27H,7-10,15-21,29H2/t22?,25-,26+/m1/s1
InChIKeyBTDAQAUUXNZVNB-DVSPJEKPSA-N
MW418.63 g/mol
LogP5.74
Rot. Bonds6

About [(1R)-4-(2-aminoethyl)cyclooctyl]-[(2S)-2-benzhydrylpyrrolidin-1-yl]methanone

[(1R)-4-(2-aminoethyl)cyclooctyl]-[(2S)-2-benzhydrylpyrrolidin-1-yl]methanone (PubChem CID 142080675) has the molecular formula C28H38N2O and a molecular weight of 418.63 g/mol. Its IUPAC name is [(1R)-4-(2-aminoethyl)cyclooctyl]-[(2S)-2-benzhydrylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R)-4-(2-aminoethyl)cyclooctyl]-[(2S)-2-benzhydrylpyrrolidin-1-yl]methanone
PubChem CID142080675
Molecular FormulaC28H38N2O
Molecular Weight418.63 g/mol
Exact Mass418.30
IUPAC Name[(1R)-4-(2-aminoethyl)cyclooctyl]-[(2S)-2-benzhydrylpyrrolidin-1-yl]methanone
SMILESNCCC1CCCC[C@@H](C(=O)N2CCC[C@H]2C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H38N2O/c29-20-19-22-10-7-8-15-25(18-17-22)28(31)30-21-9-16-26(30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-6,11-14,22,25-27H,7-10,15-21,29H2/t22?,25-,26+/m1/s1
InChIKeyBTDAQAUUXNZVNB-DVSPJEKPSA-N
XLogP5.74
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-benzhydrylpyrrolidin-1-yl)-(4-hydroxypyrrolidin-2-yl)methanone
CID 73158126
[2-(aminomethyl)piperidin-1-yl]-(4-phenylcyclohexyl)methanone
CID 119467931
[(2S)-2-benzhydrylpyrrolidin-1-yl]-[(2S)-pyrrolidin-4-id-2-yl]methanone;manganese
CID 145485125
[2-(aminomethyl)piperidin-1-yl]-(4-phenylcyclohexyl)methanone;hydrochloride
CID 119467930
[2-(1-phenylpropyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119308525
1-[3-(2-aminoethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxamide
CID 62806919
[2-(2-aminoethyl)piperidin-1-yl]-cyclohexylmethanone
CID 63755194
2-(2-benzhydrylpiperidin-1-yl)butanamide
CID 3030424
4-[2-(1-aminoethyl)piperidine-1-carbonyl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 119434412
[2-(1-phenylpropyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride
CID 119308533
2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid
CID 178113845
3-[2-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 119435464

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-(2-aminoethyl)cyclooctyl]-[(2S)-2-benzhydrylpyrrolidin-1-yl]methanone?
The IUPAC name of [(1R)-4-(2-aminoethyl)cyclooctyl]-[(2S)-2-benzhydrylpyrrolidin-1-yl]methanone (CID 142080675) is [(1R)-4-(2-aminoethyl)cyclooctyl]-[(2S)-2-benzhydrylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1R)-4-(2-aminoethyl)cyclooctyl]-[(2S)-2-benzhydrylpyrrolidin-1-yl]methanone?
The canonical SMILES for [(1R)-4-(2-aminoethyl)cyclooctyl]-[(2S)-2-benzhydrylpyrrolidin-1-yl]methanone is NCCC1CCCC[C@@H](C(=O)N2CCC[C@H]2C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of [(1R)-4-(2-aminoethyl)cyclooctyl]-[(2S)-2-benzhydrylpyrrolidin-1-yl]methanone?
The InChIKey is BTDAQAUUXNZVNB-DVSPJEKPSA-N. The full InChI is InChI=1S/C28H38N2O/c29-20-19-22-10-7-8-15-25(18-17-22)28(31)30-21-9-16-26(30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-6,11-14,22,25-27H,7-10,15-21,29H2/t22?,25-,26+/m1/s1.
What are the key properties of [(1R)-4-(2-aminoethyl)cyclooctyl]-[(2S)-2-benzhydrylpyrrolidin-1-yl]methanone?
[(1R)-4-(2-aminoethyl)cyclooctyl]-[(2S)-2-benzhydrylpyrrolidin-1-yl]methanone has a molecular weight of 418.63 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-(2-aminoethyl)cyclooctyl]-[(2S)-2-benzhydrylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 142080675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).