ethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone

C35H50N4O2 — CID 143495314

IUPACethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILESCC.CC(C)c1ccc(Oc2cccc(CN3CCN(C(=O)C4CCN(CC5=CCN(C)C=C5)CC4)CC3)c2)cc1
InChIInChI=1S/C33H44N4O2.C2H6/c1-26(2)29-7-9-31(10-8-29)39-32-6-4-5-28(23-32)25-36-19-21-37(22-20-36)33(38)30-13-17-35(18-14-30)24-27-11-15-34(3)16-12-27;1-2/h4-12,15,23,26,30H,13-14,16-22,24-25H2,1-3H3;1-2H3
InChIKeyPINDJAZTZDKCSQ-UHFFFAOYSA-N
MW558.81 g/mol
LogP6.37
Rot. Bonds8

About ethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone

ethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 143495314) has the molecular formula C35H50N4O2 and a molecular weight of 558.81 g/mol. Its IUPAC name is ethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Nameethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID143495314
Molecular FormulaC35H50N4O2
Molecular Weight558.81 g/mol
Exact Mass558.39
IUPAC Nameethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILESCC.CC(C)c1ccc(Oc2cccc(CN3CCN(C(=O)C4CCN(CC5=CCN(C)C=C5)CC4)CC3)c2)cc1
InChIInChI=1S/C33H44N4O2.C2H6/c1-26(2)29-7-9-31(10-8-29)39-32-6-4-5-28(23-32)25-36-19-21-37(22-20-36)33(38)30-13-17-35(18-14-30)24-27-11-15-34(3)16-12-27;1-2/h4-12,15,23,26,30H,13-14,16-22,24-25H2,1-3H3;1-2H3
InChIKeyPINDJAZTZDKCSQ-UHFFFAOYSA-N
XLogP6.37
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 143495315
[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone
CID 143495844
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]methanone
CID 143495345
(4-ethylpiperazin-1-yl)-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 795804
ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 43920601
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 165435270
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43920566
2-[3-[[4-(4-propan-2-ylbenzoyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 154871166
[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 3493340
1-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 20754491
N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 67037740
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone
CID 70946485

Frequently Asked Questions

What is the IUPAC name of ethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of ethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone (CID 143495314) is ethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for ethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for ethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone is CC.CC(C)c1ccc(Oc2cccc(CN3CCN(C(=O)C4CCN(CC5=CCN(C)C=C5)CC4)CC3)c2)cc1.
What is the InChIKey of ethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is PINDJAZTZDKCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O2.C2H6/c1-26(2)29-7-9-31(10-8-29)39-32-6-4-5-28(23-32)25-36-19-21-37(22-20-36)33(38)30-13-17-35(18-14-30)24-27-11-15-34(3)16-12-27;1-2/h4-12,15,23,26,30H,13-14,16-22,24-25H2,1-3H3;1-2H3.
What are the key properties of ethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone?
ethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 558.81 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 143495314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).