(3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione

C34H38N4O3 — CID 10460238

IUPAC(3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione
SMILESCN(C)c1ccc(Oc2ccc(CN3C(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@@H]3CCCCN)cc2)cc1
InChIInChI=1S/C34H38N4O3/c1-37(2)28-14-18-30(19-15-28)41-29-16-11-24(12-17-29)23-38-32(9-5-6-20-35)33(39)36-31(34(38)40)22-25-10-13-26-7-3-4-8-27(26)21-25/h3-4,7-8,10-19,21,31-32H,5-6,9,20,22-23,35H2,1-2H3,(H,36,39)/t31-,32-/m0/s1
InChIKeyOEWBKJKUPKACIW-ACHIHNKUSA-N
MW550.70 g/mol
LogP5.27
Rot. Bonds11

About (3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione

(3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione (PubChem CID 10460238) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is (3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione
PubChem CID10460238
Molecular FormulaC34H38N4O3
Molecular Weight550.70 g/mol
Exact Mass550.29
IUPAC Name(3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione
SMILESCN(C)c1ccc(Oc2ccc(CN3C(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@@H]3CCCCN)cc2)cc1
InChIInChI=1S/C34H38N4O3/c1-37(2)28-14-18-30(19-15-28)41-29-16-11-24(12-17-29)23-38-32(9-5-6-20-35)33(39)36-31(34(38)40)22-25-10-13-26-7-3-4-8-27(26)21-25/h3-4,7-8,10-19,21,31-32H,5-6,9,20,22-23,35H2,1-2H3,(H,36,39)/t31-,32-/m0/s1
InChIKeyOEWBKJKUPKACIW-ACHIHNKUSA-N
XLogP5.27
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione (CID 10460238) is (3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione is CN(C)c1ccc(Oc2ccc(CN3C(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@@H]3CCCCN)cc2)cc1.
What is the InChIKey of (3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione?
The InChIKey is OEWBKJKUPKACIW-ACHIHNKUSA-N. The full InChI is InChI=1S/C34H38N4O3/c1-37(2)28-14-18-30(19-15-28)41-29-16-11-24(12-17-29)23-38-32(9-5-6-20-35)33(39)36-31(34(38)40)22-25-10-13-26-7-3-4-8-27(26)21-25/h3-4,7-8,10-19,21,31-32H,5-6,9,20,22-23,35H2,1-2H3,(H,36,39)/t31-,32-/m0/s1.
What are the key properties of (3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione?
(3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione has a molecular weight of 550.70 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 10460238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).