(3R,6S)-3-[(4-methoxyphenyl)methyl]-3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[5-(pyridin-2-ylmethylamino)pentyl]piperazine-2,5-dione

C37H42N4O4 — CID 163927833

IUPAC(3R,6S)-3-[(4-methoxyphenyl)methyl]-3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[5-(pyridin-2-ylmethylamino)pentyl]piperazine-2,5-dione
SMILESCOc1ccc(C[C@@]2(C)NC(=O)[C@H](CCCCCNCc3ccccn3)N(Cc3ccc(Oc4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C37H42N4O4/c1-37(25-28-15-19-31(44-2)20-16-28)36(43)41(27-29-17-21-33(22-18-29)45-32-12-5-3-6-13-32)34(35(42)40-37)14-7-4-9-23-38-26-30-11-8-10-24-39-30/h3,5-6,8,10-13,15-22,24,34,38H,4,7,9,14,23,25-27H2,1-2H3,(H,40,42)/t34-,37+/m0/s1
InChIKeyRGARCOJXNFYPTC-PIZIKKFZSA-N
MW606.77 g/mol
LogP6.06
Rot. Bonds15

About (3R,6S)-3-[(4-methoxyphenyl)methyl]-3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[5-(pyridin-2-ylmethylamino)pentyl]piperazine-2,5-dione

(3R,6S)-3-[(4-methoxyphenyl)methyl]-3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[5-(pyridin-2-ylmethylamino)pentyl]piperazine-2,5-dione (PubChem CID 163927833) has the molecular formula C37H42N4O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is (3R,6S)-3-[(4-methoxyphenyl)methyl]-3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[5-(pyridin-2-ylmethylamino)pentyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-3-[(4-methoxyphenyl)methyl]-3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[5-(pyridin-2-ylmethylamino)pentyl]piperazine-2,5-dione
PubChem CID163927833
Molecular FormulaC37H42N4O4
Molecular Weight606.77 g/mol
Exact Mass606.32
IUPAC Name(3R,6S)-3-[(4-methoxyphenyl)methyl]-3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[5-(pyridin-2-ylmethylamino)pentyl]piperazine-2,5-dione
SMILESCOc1ccc(C[C@@]2(C)NC(=O)[C@H](CCCCCNCc3ccccn3)N(Cc3ccc(Oc4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C37H42N4O4/c1-37(25-28-15-19-31(44-2)20-16-28)36(43)41(27-29-17-21-33(22-18-29)45-32-12-5-3-6-13-32)34(35(42)40-37)14-7-4-9-23-38-26-30-11-8-10-24-39-30/h3,5-6,8,10-13,15-22,24,34,38H,4,7,9,14,23,25-27H2,1-2H3,(H,40,42)/t34-,37+/m0/s1
InChIKeyRGARCOJXNFYPTC-PIZIKKFZSA-N
XLogP6.06
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,6S)-3-[(4-methoxyphenyl)methyl]-3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[5-(pyridin-2-ylmethylamino)pentyl]piperazine-2,5-dione with MolForge

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Related Compounds

1-[(4-methoxyphenyl)methyl]-5,5-bis(2-pyridin-2-ylethyl)-1,3-diazinane-2,4,6-trione
CID 2983720
1-benzyl-3,6-diethyl-3-methylpiperazine-2,5-dione
CID 64887381
N'-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 101492526
6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid
CID 69495401
(5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 26355055
(5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 26355058
6-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]-N-(pyridin-2-ylmethyl)hexan-1-amine
CID 14873569
2-[2-(4-methoxyphenoxy)ethylamino]-N-(pyridin-2-ylmethyl)acetamide
CID 108999224
2-[3-(4-phenoxyphenoxy)propyl]pyridine
CID 14154439
1-benzyl-6-ethyl-3,3-dimethylpiperazine-2,5-dione
CID 64873816
4-pyridin-2-yl-N-(pyridin-2-ylmethyl)butan-1-amine
CID 158855450
2-(2-bromo-4-methoxyphenoxy)-N-(pyridin-2-ylmethyl)ethanamine
CID 104708550

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-[(4-methoxyphenyl)methyl]-3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[5-(pyridin-2-ylmethylamino)pentyl]piperazine-2,5-dione?
The IUPAC name of (3R,6S)-3-[(4-methoxyphenyl)methyl]-3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[5-(pyridin-2-ylmethylamino)pentyl]piperazine-2,5-dione (CID 163927833) is (3R,6S)-3-[(4-methoxyphenyl)methyl]-3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[5-(pyridin-2-ylmethylamino)pentyl]piperazine-2,5-dione.
What is the SMILES notation for (3R,6S)-3-[(4-methoxyphenyl)methyl]-3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[5-(pyridin-2-ylmethylamino)pentyl]piperazine-2,5-dione?
The canonical SMILES for (3R,6S)-3-[(4-methoxyphenyl)methyl]-3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[5-(pyridin-2-ylmethylamino)pentyl]piperazine-2,5-dione is COc1ccc(C[C@@]2(C)NC(=O)[C@H](CCCCCNCc3ccccn3)N(Cc3ccc(Oc4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of (3R,6S)-3-[(4-methoxyphenyl)methyl]-3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[5-(pyridin-2-ylmethylamino)pentyl]piperazine-2,5-dione?
The InChIKey is RGARCOJXNFYPTC-PIZIKKFZSA-N. The full InChI is InChI=1S/C37H42N4O4/c1-37(25-28-15-19-31(44-2)20-16-28)36(43)41(27-29-17-21-33(22-18-29)45-32-12-5-3-6-13-32)34(35(42)40-37)14-7-4-9-23-38-26-30-11-8-10-24-39-30/h3,5-6,8,10-13,15-22,24,34,38H,4,7,9,14,23,25-27H2,1-2H3,(H,40,42)/t34-,37+/m0/s1.
What are the key properties of (3R,6S)-3-[(4-methoxyphenyl)methyl]-3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[5-(pyridin-2-ylmethylamino)pentyl]piperazine-2,5-dione?
(3R,6S)-3-[(4-methoxyphenyl)methyl]-3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[5-(pyridin-2-ylmethylamino)pentyl]piperazine-2,5-dione has a molecular weight of 606.77 g/mol, XLogP of 6.06, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-[(4-methoxyphenyl)methyl]-3-methyl-1-[(4-phenoxyphenyl)methyl]-6-[5-(pyridin-2-ylmethylamino)pentyl]piperazine-2,5-dione is sourced from PubChem (CID 163927833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).