[(3S)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone

C23H35N3O3 — CID 118302754

IUPAC[(3S)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)N2CCC[C@H](O)C2)CC1
InChIInChI=1S/C23H35N3O3/c1-29-17-23(16-24-21-14-20(21)18-6-3-2-4-7-18)9-12-25(13-10-23)22(28)26-11-5-8-19(27)15-26/h2-4,6-7,19-21,24,27H,5,8-17H2,1H3/t19-,20?,21+/m0/s1
InChIKeyZBNKUMQFMLURKJ-SIGULFFNSA-N
MW401.55 g/mol
LogP2.44
Rot. Bonds6

About [(3S)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone

[(3S)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 118302754) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is [(3S)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID118302754
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name[(3S)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)N2CCC[C@H](O)C2)CC1
InChIInChI=1S/C23H35N3O3/c1-29-17-23(16-24-21-14-20(21)18-6-3-2-4-7-18)9-12-25(13-10-23)22(28)26-11-5-8-19(27)15-26/h2-4,6-7,19-21,24,27H,5,8-17H2,1H3/t19-,20?,21+/m0/s1
InChIKeyZBNKUMQFMLURKJ-SIGULFFNSA-N
XLogP2.44
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(6R)-6-(1-hydroxyethyl)-1-[(1-phenylcyclopropyl)methyl]piperazine-2,3-dione
CID 16745889
US9670210, Example 15 N-({1-[(3-Methoxypiperidin-1-yl)carbonyl]azetidin-3-yl}methyl)-trans-2-phenylcyclopropanamine
CID 118290900
US9670210, Example 109 (3R)-1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}piperidin-3-ol
CID 118302753
US9670210, Example 43 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(4-methylpiperazin-1-yl)carbonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302764
US9670210, Example 61 (3S)-1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}pyrrolidin-3-ol
CID 118302782
US9670210, Example 113 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(4-methoxypiperidin-1-yl)carbonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302789
US9670210, Example 60 (3R)-1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}pyrrolidin-3-ol
CID 118302831
US9670210, Example 41 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(1-methylpiperidin-4-yl)carbonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302834
US9670210, Example 112 1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}piperidin-4-ol
CID 118302847
US9670210, Example 111 1-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}azetidin-3-ol
CID 118302860
US10300051, Example 61
CID 118302881
US10300051, Example 49
CID 118302908

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [(3S)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone (CID 118302754) is [(3S)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(3S)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [(3S)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone is COCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)N2CCC[C@H](O)C2)CC1.
What is the InChIKey of [(3S)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is ZBNKUMQFMLURKJ-SIGULFFNSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-29-17-23(16-24-21-14-20(21)18-6-3-2-4-7-18)9-12-25(13-10-23)22(28)26-11-5-8-19(27)15-26/h2-4,6-7,19-21,24,27H,5,8-17H2,1H3/t19-,20?,21+/m0/s1.
What are the key properties of [(3S)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone?
[(3S)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 401.55 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118302754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).