[4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone

C29H43N3O2 — CID 25295009

IUPAC[4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(N2CCC(NCC3C4CC5CC(C4)CC3C5)CC2)cc1)N1CCC[C@@H](CO)C1
InChIInChI=1S/C29H43N3O2/c33-19-20-2-1-9-32(18-20)29(34)23-3-5-27(6-4-23)31-10-7-26(8-11-31)30-17-28-24-13-21-12-22(15-24)16-25(28)14-21/h3-6,20-22,24-26,28,30,33H,1-2,7-19H2/t20-,21?,22?,24?,25?,28?/m1/s1
InChIKeyQBBTYJLLKJCVLZ-MRDIUZOVSA-N
MW465.68 g/mol
LogP4.16
Rot. Bonds6

About [4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone

[4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 25295009) has the molecular formula C29H43N3O2 and a molecular weight of 465.68 g/mol. Its IUPAC name is [4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID25295009
Molecular FormulaC29H43N3O2
Molecular Weight465.68 g/mol
Exact Mass465.34
IUPAC Name[4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(N2CCC(NCC3C4CC5CC(C4)CC3C5)CC2)cc1)N1CCC[C@@H](CO)C1
InChIInChI=1S/C29H43N3O2/c33-19-20-2-1-9-32(18-20)29(34)23-3-5-27(6-4-23)31-10-7-26(8-11-31)30-17-28-24-13-21-12-22(15-24)16-25(28)14-21/h3-6,20-22,24-26,28,30,33H,1-2,7-19H2/t20-,21?,22?,24?,25?,28?/m1/s1
InChIKeyQBBTYJLLKJCVLZ-MRDIUZOVSA-N
XLogP4.16
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.68
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42166659
[4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 45174866
(3S)-3-(hydroxymethyl)-N-[1-(4-methoxyphenyl)piperidin-4-yl]piperidine-1-carboxamide
CID 95597540
morpholin-4-yl-[4-[4-[(1-pyrimidin-2-ylpiperidin-3-yl)methylamino]piperidin-1-yl]phenyl]methanone
CID 45205688
[4-[4-(cyclohexylamino)piperidin-1-yl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 118755342
[3-(methylaminomethyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride
CID 119398891
(3-hydroxypiperidin-1-yl)-[4-[4-[(1-morpholin-4-ylcyclohexyl)methylamino]piperidin-1-yl]phenyl]methanone
CID 45187786
(3,4-difluorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422289
4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid
CID 94373344
2,3-dihydro-1H-inden-5-yl-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422317
(3-aminopiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
CID 119381756
[4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110900088

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone (CID 25295009) is [4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1ccc(N2CCC(NCC3C4CC5CC(C4)CC3C5)CC2)cc1)N1CCC[C@@H](CO)C1.
What is the InChIKey of [4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is QBBTYJLLKJCVLZ-MRDIUZOVSA-N. The full InChI is InChI=1S/C29H43N3O2/c33-19-20-2-1-9-32(18-20)29(34)23-3-5-27(6-4-23)31-10-7-26(8-11-31)30-17-28-24-13-21-12-22(15-24)16-25(28)14-21/h3-6,20-22,24-26,28,30,33H,1-2,7-19H2/t20-,21?,22?,24?,25?,28?/m1/s1.
What are the key properties of [4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone?
[4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 465.68 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 25295009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).