N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide

C28H28N2O6 — CID 42825854

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2CC(C(=O)NCc3ccc4c(c3)OCO4)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C28H28N2O6/c1-33-21-8-4-19(5-9-21)23-15-30(28(32)20-6-10-22(34-2)11-7-20)16-24(23)27(31)29-14-18-3-12-25-26(13-18)36-17-35-25/h3-13,23-24H,14-17H2,1-2H3,(H,29,31)
InChIKeySPDNVQISRRMASZ-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.60
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 42825854) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID42825854
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2CC(C(=O)NCc3ccc4c(c3)OCO4)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C28H28N2O6/c1-33-21-8-4-19(5-9-21)23-15-30(28(32)20-6-10-22(34-2)11-7-20)16-24(23)27(31)29-14-18-3-12-25-26(13-18)36-17-35-25/h3-13,23-24H,14-17H2,1-2H3,(H,29,31)
InChIKeySPDNVQISRRMASZ-UHFFFAOYSA-N
XLogP3.60
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 98421621
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93148733
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42681744
(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93152768
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93152775
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154279
1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42680494
(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93154206
(3S,4S)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93148791
(3R,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148499
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680343
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149050

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide (CID 42825854) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide is COc1ccc(C(=O)N2CC(C(=O)NCc3ccc4c(c3)OCO4)C(c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is SPDNVQISRRMASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-33-21-8-4-19(5-9-21)23-15-30(28(32)20-6-10-22(34-2)11-7-20)16-24(23)27(31)29-14-18-3-12-25-26(13-18)36-17-35-25/h3-13,23-24H,14-17H2,1-2H3,(H,29,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42825854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).