N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide

C30H38N4O5 — CID 71160175

IUPACN-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CN(C(=O)CC2CC2)[C@H]2C[C@@H](C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C30H38N4O5/c1-37-25-4-2-3-22(13-25)18-34(29(35)15-21-5-6-21)24-16-26(30(36)32-11-9-31-10-12-32)33(19-24)17-23-7-8-27-28(14-23)39-20-38-27/h2-4,7-8,13-14,21,24,26,31H,5-6,9-12,15-20H2,1H3/t24-,26-/m0/s1
InChIKeyPDPAOEDIANLKEB-AHWVRZQESA-N
MW534.66 g/mol
LogP2.63
Rot. Bonds9

About N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide

N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 71160175) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID71160175
Molecular FormulaC30H38N4O5
Molecular Weight534.66 g/mol
Exact Mass534.28
IUPAC NameN-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CN(C(=O)CC2CC2)[C@H]2C[C@@H](C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C30H38N4O5/c1-37-25-4-2-3-22(13-25)18-34(29(35)15-21-5-6-21)24-16-26(30(36)32-11-9-31-10-12-32)33(19-24)17-23-7-8-27-28(14-23)39-20-38-27/h2-4,7-8,13-14,21,24,26,31H,5-6,9-12,15-20H2,1H3/t24-,26-/m0/s1
InChIKeyPDPAOEDIANLKEB-AHWVRZQESA-N
XLogP2.63
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
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
(2S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[3,3-dimethylbutanoyl-[(3-methoxyphenyl)methyl]amino]pyrrolidine-2-carboxylic acid
CID 20578921
4-methoxy-N-[1-(2-methoxyacetyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 23735619
N-[1-(cyclopropanecarbonyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 23740641
N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide
CID 23961246
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-methoxybenzamide
CID 42723772
2-methoxy-1-[4-[(3-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 23879996
N-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide
CID 70790967
N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpropanamide
CID 23992670
CID 88972534
CID 88972534

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]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 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) is N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CN(C(=O)CC2CC2)[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]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is PDPAOEDIANLKEB-AHWVRZQESA-N. The full InChI is InChI=1S/C30H38N4O5/c1-37-25-4-2-3-22(13-25)18-34(29(35)15-21-5-6-21)24-16-26(30(36)32-11-9-31-10-12-32)33(19-24)17-23-7-8-27-28(14-23)39-20-38-27/h2-4,7-8,13-14,21,24,26,31H,5-6,9-12,15-20H2,1H3/t24-,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]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide?
N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 534.66 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 71160175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).