(2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine

C32H47N4O+ — CID 58614618

IUPAC(2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine
SMILESC=[N+]1CCC(C)(N2CCN(C(c3ccccc3)C3CCN(Cc4ccc(OC)cc4)CC3)[C@@H](C)C2)CC1
InChIInChI=1S/C32H47N4O/c1-26-24-35(32(2)16-20-33(3)21-17-32)22-23-36(26)31(28-8-6-5-7-9-28)29-14-18-34(19-15-29)25-27-10-12-30(37-4)13-11-27/h5-13,26,29,31H,3,14-25H2,1-2,4H3/q+1/t26-,31?/m0/s1
InChIKeyLCIDDTXEOKKGMN-PAMMARIWSA-N
MW503.76 g/mol
LogP4.92
Rot. Bonds7

About (2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine

(2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine (PubChem CID 58614618) has the molecular formula C32H47N4O+ and a molecular weight of 503.76 g/mol. Its IUPAC name is (2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine.

Molecular Properties

Compound Name(2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine
PubChem CID58614618
Molecular FormulaC32H47N4O+
Molecular Weight503.76 g/mol
Exact Mass503.37
IUPAC Name(2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine
SMILESC=[N+]1CCC(C)(N2CCN(C(c3ccccc3)C3CCN(Cc4ccc(OC)cc4)CC3)[C@@H](C)C2)CC1
InChIInChI=1S/C32H47N4O/c1-26-24-35(32(2)16-20-33(3)21-17-32)22-23-36(26)31(28-8-6-5-7-9-28)29-14-18-34(19-15-29)25-27-10-12-30(37-4)13-11-27/h5-13,26,29,31H,3,14-25H2,1-2,4H3/q+1/t26-,31?/m0/s1
InChIKeyLCIDDTXEOKKGMN-PAMMARIWSA-N
XLogP4.92
TPSA21.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.76
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(3S)-4-[(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 58723510
tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 59017285
benzyl (3S)-4-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylate
CID 11599191
1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine
CID 70840285
4-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 23381464
1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 63854479
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(S)-(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 122408954
[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 10145558
1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 51361840
(2S)-2-hydroxy-2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]acetamide
CID 129489219
2-methoxy-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-phenylacetamide
CID 60599952
2-(ethylamino)-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 83983395

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine?
The IUPAC name of (2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine (CID 58614618) is (2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine.
What is the SMILES notation for (2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine?
The canonical SMILES for (2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine is C=[N+]1CCC(C)(N2CCN(C(c3ccccc3)C3CCN(Cc4ccc(OC)cc4)CC3)[C@@H](C)C2)CC1.
What is the InChIKey of (2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine?
The InChIKey is LCIDDTXEOKKGMN-PAMMARIWSA-N. The full InChI is InChI=1S/C32H47N4O/c1-26-24-35(32(2)16-20-33(3)21-17-32)22-23-36(26)31(28-8-6-5-7-9-28)29-14-18-34(19-15-29)25-27-10-12-30(37-4)13-11-27/h5-13,26,29,31H,3,14-25H2,1-2,4H3/q+1/t26-,31?/m0/s1.
What are the key properties of (2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine?
(2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine has a molecular weight of 503.76 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(R)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-phenylmethyl]-2-methyl-4-(4-methyl-1-methylidenepiperidin-1-ium-4-yl)piperazine is sourced from PubChem (CID 58614618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).