N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide

C26H29N3O5 — CID 17081856

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
SMILESCc1ccc(N2CC(C(=O)N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)CC2=O)cc1
InChIInChI=1S/C26H29N3O5/c1-17-2-5-21(6-3-17)29-15-20(13-24(29)30)26(32)28-10-8-19(9-11-28)25(31)27-14-18-4-7-22-23(12-18)34-16-33-22/h2-7,12,19-20H,8-11,13-16H2,1H3,(H,27,31)
InChIKeyRWWPVRZJSOAQPP-UHFFFAOYSA-N
MW463.53 g/mol
LogP2.63
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide (PubChem CID 17081856) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
PubChem CID17081856
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
SMILESCc1ccc(N2CC(C(=O)N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)CC2=O)cc1
InChIInChI=1S/C26H29N3O5/c1-17-2-5-21(6-3-17)29-15-20(13-24(29)30)26(32)28-10-8-19(9-11-28)25(31)27-14-18-4-7-22-23(12-18)34-16-33-22/h2-7,12,19-20H,8-11,13-16H2,1H3,(H,27,31)
InChIKeyRWWPVRZJSOAQPP-UHFFFAOYSA-N
XLogP2.63
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 41168142
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2890119
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120643
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113186675
4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 90630699
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17151856
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 113186745
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224404
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792285
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351099
N-(1,3-benzodioxol-5-yl)-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17118777
N-(3-ethoxypropyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497537

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide (CID 17081856) is N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide is Cc1ccc(N2CC(C(=O)N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)CC2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide?
The InChIKey is RWWPVRZJSOAQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-17-2-5-21(6-3-17)29-15-20(13-24(29)30)26(32)28-10-8-19(9-11-28)25(31)27-14-18-4-7-22-23(12-18)34-16-33-22/h2-7,12,19-20H,8-11,13-16H2,1H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 17081856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).