[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone

C30H40N4O3 — CID 23765977

IUPAC[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CC(N(Cc3ccccc3C)CC3CCCO3)CC2C(=O)N2CCNCC2)cc1
InChIInChI=1S/C30H40N4O3/c1-22-9-11-24(12-10-22)29(35)34-20-26(18-28(34)30(36)32-15-13-31-14-16-32)33(21-27-8-5-17-37-27)19-25-7-4-3-6-23(25)2/h3-4,6-7,9-12,26-28,31H,5,8,13-21H2,1-2H3
InChIKeySVMFVWBKLLXWHN-UHFFFAOYSA-N
MW504.68 g/mol
LogP3.00
Rot. Bonds7

About [1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone

[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone (PubChem CID 23765977) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is [1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
PubChem CID23765977
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC Name[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CC(N(Cc3ccccc3C)CC3CCCO3)CC2C(=O)N2CCNCC2)cc1
InChIInChI=1S/C30H40N4O3/c1-22-9-11-24(12-10-22)29(35)34-20-26(18-28(34)30(36)32-15-13-31-14-16-32)33(21-27-8-5-17-37-27)19-25-7-4-3-6-23(25)2/h3-4,6-7,9-12,26-28,31H,5,8,13-21H2,1-2H3
InChIKeySVMFVWBKLLXWHN-UHFFFAOYSA-N
XLogP3.00
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone
CID 23967396
[4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23903046
N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 23795706
4-methoxy-N-[1-(3-methoxybenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 23876587
[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
CID 23850754
[4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23799980
N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 23962906
N-[1-(cyclopropanecarbonyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide
CID 23876988
N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 23911294
[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23852580
[4-[benzyl(cyclopropyl)amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23990632
N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23795452

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone (CID 23765977) is [1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone is Cc1ccc(C(=O)N2CC(N(Cc3ccccc3C)CC3CCCO3)CC2C(=O)N2CCNCC2)cc1.
What is the InChIKey of [1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is SVMFVWBKLLXWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-22-9-11-24(12-10-22)29(35)34-20-26(18-28(34)30(36)32-15-13-31-14-16-32)33(21-27-8-5-17-37-27)19-25-7-4-3-6-23(25)2/h3-4,6-7,9-12,26-28,31H,5,8,13-21H2,1-2H3.
What are the key properties of [1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone?
[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 504.68 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 23765977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).