(5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one

C21H27N3O4 — CID 28955608

IUPAC(5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one
SMILESO=C([C@H]1CCC(=O)N(C2CC2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H27N3O4/c25-20-6-2-16(13-24(20)17-3-4-17)21(26)23-9-7-22(8-10-23)12-15-1-5-18-19(11-15)28-14-27-18/h1,5,11,16-17H,2-4,6-10,12-14H2/t16-/m0/s1
InChIKeyYYCSPZSQGTWTIQ-INIZCTEOSA-N
MW385.46 g/mol
LogP1.46
Rot. Bonds4

About (5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one

(5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one (PubChem CID 28955608) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one.

Molecular Properties

Compound Name(5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one
PubChem CID28955608
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one
SMILESO=C([C@H]1CCC(=O)N(C2CC2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H27N3O4/c25-20-6-2-16(13-24(20)17-3-4-17)21(26)23-9-7-22(8-10-23)12-15-1-5-18-19(11-15)28-14-27-18/h1,5,11,16-17H,2-4,6-10,12-14H2/t16-/m0/s1
InChIKeyYYCSPZSQGTWTIQ-INIZCTEOSA-N
XLogP1.46
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 91955337
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
CID 45229982
[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone
CID 95718895
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
CID 26323810
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 17081613
[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone
CID 42745633
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
CID 121118732

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one?
The IUPAC name of (5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one (CID 28955608) is (5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one.
What is the SMILES notation for (5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one?
The canonical SMILES for (5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one is O=C([C@H]1CCC(=O)N(C2CC2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one?
The InChIKey is YYCSPZSQGTWTIQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O4/c25-20-6-2-16(13-24(20)17-3-4-17)21(26)23-9-7-22(8-10-23)12-15-1-5-18-19(11-15)28-14-27-18/h1,5,11,16-17H,2-4,6-10,12-14H2/t16-/m0/s1.
What are the key properties of (5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one?
(5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one has a molecular weight of 385.46 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one is sourced from PubChem (CID 28955608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).