[(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone

C23H43N3O2 — CID 176796823

IUPAC[(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone
SMILESCOC[C@@H]1CN(C(=O)[C@H]2CCN(C(C)C)C2)CCN1C1CCC(C(C)C)CC1
InChIInChI=1S/C23H43N3O2/c1-17(2)19-6-8-21(9-7-19)26-13-12-25(15-22(26)16-28-5)23(27)20-10-11-24(14-20)18(3)4/h17-22H,6-16H2,1-5H3/t19?,20-,21?,22-/m0/s1
InChIKeyCAPBMPFKFZQPLS-XLCOUGHXSA-N
MW393.62 g/mol
LogP3.09
Rot. Bonds6

About [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone

[(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone (PubChem CID 176796823) has the molecular formula C23H43N3O2 and a molecular weight of 393.62 g/mol. Its IUPAC name is [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone
PubChem CID176796823
Molecular FormulaC23H43N3O2
Molecular Weight393.62 g/mol
Exact Mass393.34
IUPAC Name[(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone
SMILESCOC[C@@H]1CN(C(=O)[C@H]2CCN(C(C)C)C2)CCN1C1CCC(C(C)C)CC1
InChIInChI=1S/C23H43N3O2/c1-17(2)19-6-8-21(9-7-19)26-13-12-25(15-22(26)16-28-5)23(27)20-10-11-24(14-20)18(3)4/h17-22H,6-16H2,1-5H3/t19?,20-,21?,22-/m0/s1
InChIKeyCAPBMPFKFZQPLS-XLCOUGHXSA-N
XLogP3.09
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.62
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone with MolForge

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Related Compounds

[(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 176796970
[(3R)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 176796835
[(2R)-2-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone
CID 176797111
[(3R)-3-methyl-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 176796863
2-[(2R)-1-(4-methylcyclohexyl)-4-(1-propan-2-ylazetidine-3-carbonyl)piperazin-2-yl]acetonitrile
CID 177134664
(2R)-2-(methoxymethyl)-4-propan-2-yl-1-(1-propan-2-ylazetidin-3-yl)piperazine
CID 176725105
(4-ethylpiperazin-1-yl)-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone
CID 170184818
(1-propan-2-ylpiperidin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 168752402
(1-propan-2-ylpiperidin-4-yl)-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 168752483
[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 176796856
cyclopropyl-(1-propan-2-ylpyrrolidin-3-yl)methanone
CID 58803042
(1-propan-2-ylpiperidin-4-yl)-[4-(1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 177124210

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone?
The IUPAC name of [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone (CID 176796823) is [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone.
What is the SMILES notation for [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone?
The canonical SMILES for [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone is COC[C@@H]1CN(C(=O)[C@H]2CCN(C(C)C)C2)CCN1C1CCC(C(C)C)CC1.
What is the InChIKey of [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone?
The InChIKey is CAPBMPFKFZQPLS-XLCOUGHXSA-N. The full InChI is InChI=1S/C23H43N3O2/c1-17(2)19-6-8-21(9-7-19)26-13-12-25(15-22(26)16-28-5)23(27)20-10-11-24(14-20)18(3)4/h17-22H,6-16H2,1-5H3/t19?,20-,21?,22-/m0/s1.
What are the key properties of [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone?
[(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone has a molecular weight of 393.62 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 176796823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).