(5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one

C29H33N3O3 — CID 92770263

IUPAC(5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one
SMILESO=C1CC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)CCN1Cc1ccc2ccccc2c1
InChIInChI=1S/C29H33N3O3/c33-29-10-8-26(11-12-32(29)20-22-5-7-24-3-1-2-4-25(24)17-22)31-15-13-30(14-16-31)19-23-6-9-27-28(18-23)35-21-34-27/h1-7,9,17-18,26H,8,10-16,19-21H2/t26-/m1/s1
InChIKeyWOYYVBVINNPRIA-AREMUKBSSA-N
MW471.60 g/mol
LogP4.27
Rot. Bonds5

About (5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one

(5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one (PubChem CID 92770263) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name(5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one
PubChem CID92770263
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name(5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one
SMILESO=C1CC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)CCN1Cc1ccc2ccccc2c1
InChIInChI=1S/C29H33N3O3/c33-29-10-8-26(11-12-32(29)20-22-5-7-24-3-1-2-4-25(24)17-22)31-15-13-30(14-16-31)19-23-6-9-27-28(18-23)35-21-34-27/h1-7,9,17-18,26H,8,10-16,19-21H2/t26-/m1/s1
InChIKeyWOYYVBVINNPRIA-AREMUKBSSA-N
XLogP4.27
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one with MolForge

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Related Compounds

5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one
CID 45220754
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one
CID 30736250
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-phenylcyclohexyl)piperazine;oxalic acid
CID 90484103
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione
CID 42929925
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 47050188
5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one
CID 56856140
2-(1,3-benzodioxol-5-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915330
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 764113
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
CID 45228033
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 793963
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 56894262

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one?
The IUPAC name of (5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one (CID 92770263) is (5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one.
What is the SMILES notation for (5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one?
The canonical SMILES for (5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one is O=C1CC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)CCN1Cc1ccc2ccccc2c1.
What is the InChIKey of (5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one?
The InChIKey is WOYYVBVINNPRIA-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33N3O3/c33-29-10-8-26(11-12-32(29)20-22-5-7-24-3-1-2-4-25(24)17-22)31-15-13-30(14-16-31)19-23-6-9-27-28(18-23)35-21-34-27/h1-7,9,17-18,26H,8,10-16,19-21H2/t26-/m1/s1.
What are the key properties of (5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one?
(5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one has a molecular weight of 471.60 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 92770263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).