(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one

C22H27N3O3 — CID 97125961

IUPAC(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one
SMILESC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCCNc2cccnc2)C1
InChIInChI=1S/C22H27N3O3/c1-22(13-17-5-6-19-20(12-17)28-16-27-19)8-7-21(26)25(15-22)11-3-10-24-18-4-2-9-23-14-18/h2,4-6,9,12,14,24H,3,7-8,10-11,13,15-16H2,1H3/t22-/m1/s1
InChIKeyAZGVMUSISDUKKL-JOCHJYFZSA-N
MW381.48 g/mol
LogP3.48
Rot. Bonds7

About (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one

(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one (PubChem CID 97125961) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one.

Molecular Properties

Compound Name(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one
PubChem CID97125961
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one
SMILESC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCCNc2cccnc2)C1
InChIInChI=1S/C22H27N3O3/c1-22(13-17-5-6-19-20(12-17)28-16-27-19)8-7-21(26)25(15-22)11-3-10-24-18-4-2-9-23-14-18/h2,4-6,9,12,14,24H,3,7-8,10-11,13,15-16H2,1H3/t22-/m1/s1
InChIKeyAZGVMUSISDUKKL-JOCHJYFZSA-N
XLogP3.48
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(2-pyrazin-2-ylethyl)piperidin-2-one
CID 70749750
5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid
CID 70710181
4-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylbutanamide
CID 70727885
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one
CID 97132590
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5-methylpiperidin-2-one
CID 97124395
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one
CID 97135465
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
CID 97132146
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
CID 70707382
5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylpiperidin-2-one
CID 70731819
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one
CID 97131675
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one
CID 97137983
2-[3-(pyridin-3-ylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride
CID 154925020

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one?
The IUPAC name of (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one (CID 97125961) is (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one.
What is the SMILES notation for (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one?
The canonical SMILES for (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one is C[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCCNc2cccnc2)C1.
What is the InChIKey of (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one?
The InChIKey is AZGVMUSISDUKKL-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-22(13-17-5-6-19-20(12-17)28-16-27-19)8-7-21(26)25(15-22)11-3-10-24-18-4-2-9-23-14-18/h2,4-6,9,12,14,24H,3,7-8,10-11,13,15-16H2,1H3/t22-/m1/s1.
What are the key properties of (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one?
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one has a molecular weight of 381.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one is sourced from PubChem (CID 97125961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).