N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide

C31H42N4O4 — CID 58714952

IUPACN-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide
SMILESCc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@@H](C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C31H42N4O4/c1-22-6-5-7-23(14-22)19-35(29(36)17-31(2,3)4)25-16-26(30(37)33-12-10-32-11-13-33)34(20-25)18-24-8-9-27-28(15-24)39-21-38-27/h5-9,14-15,25-26,32H,10-13,16-21H2,1-4H3/t25-,26-/m0/s1
InChIKeyQZVJXZLWPIAGFR-UIOOFZCWSA-N
MW534.70 g/mol
LogP3.56
Rot. Bonds7

About N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide

N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 58714952) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide
PubChem CID58714952
Molecular FormulaC31H42N4O4
Molecular Weight534.70 g/mol
Exact Mass534.32
IUPAC NameN-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide
SMILESCc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@@H](C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C31H42N4O4/c1-22-6-5-7-23(14-22)19-35(29(36)17-31(2,3)4)25-16-26(30(37)33-12-10-32-11-13-33)34(20-25)18-24-8-9-27-28(15-24)39-21-38-27/h5-9,14-15,25-26,32H,10-13,16-21H2,1-4H3/t25-,26-/m0/s1
InChIKeyQZVJXZLWPIAGFR-UIOOFZCWSA-N
XLogP3.56
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide with MolForge

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Related Compounds

N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 10392802
CID 88972534
CID 88972534
N-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide
CID 70790967
N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 71160175
(2S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[3,3-dimethylbutanoyl-[(3-methoxyphenyl)methyl]amino]pyrrolidine-2-carboxylic acid
CID 20578921
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide
CID 70791003
1-(1,3-benzodioxol-5-ylmethyl)-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 91955337
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide
CID 23763372
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,2-dimethylpropanamide
CID 42724635
2-methoxy-1-[4-[(3-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 23879996
tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 80709993

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide?
The IUPAC name of N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide (CID 58714952) is N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide is Cc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@@H](C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1.
What is the InChIKey of N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide?
The InChIKey is QZVJXZLWPIAGFR-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-22-6-5-7-23(14-22)19-35(29(36)17-31(2,3)4)25-16-26(30(37)33-12-10-32-11-13-33)34(20-25)18-24-8-9-27-28(15-24)39-21-38-27/h5-9,14-15,25-26,32H,10-13,16-21H2,1-4H3/t25-,26-/m0/s1.
What are the key properties of N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide?
N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 534.70 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 58714952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).