1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone

C30H42N4O2 — CID 23967396

IUPAC1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone
SMILESCc1ccc(C(=O)N2CC(N(Cc3ccccc3C)CC(C)C)CC2C(=O)N2CCCNCC2)cc1
InChIInChI=1S/C30H42N4O2/c1-22(2)19-33(20-26-9-6-5-8-24(26)4)27-18-28(30(36)32-16-7-14-31-15-17-32)34(21-27)29(35)25-12-10-23(3)11-13-25/h5-6,8-13,22,27-28,31H,7,14-21H2,1-4H3
InChIKeyPTYIPRIVYBBYRA-UHFFFAOYSA-N
MW490.69 g/mol
LogP3.87
Rot. Bonds7

About 1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone

1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone (PubChem CID 23967396) has the molecular formula C30H42N4O2 and a molecular weight of 490.69 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone
PubChem CID23967396
Molecular FormulaC30H42N4O2
Molecular Weight490.69 g/mol
Exact Mass490.33
IUPAC Name1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone
SMILESCc1ccc(C(=O)N2CC(N(Cc3ccccc3C)CC(C)C)CC2C(=O)N2CCCNCC2)cc1
InChIInChI=1S/C30H42N4O2/c1-22(2)19-33(20-26-9-6-5-8-24(26)4)27-18-28(30(36)32-16-7-14-31-15-17-32)34(21-27)29(35)25-12-10-23(3)11-13-25/h5-6,8-13,22,27-28,31H,7,14-21H2,1-4H3
InChIKeyPTYIPRIVYBBYRA-UHFFFAOYSA-N
XLogP3.87
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.69
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23765977
2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 23741902
N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 23962906
[4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
CID 23760939
[4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23903046
[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
1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone
CID 23878215
N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
CID 23933316
[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23852580
N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpropanamide
CID 23992670
2-methoxy-1-[4-[(3-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 23879996

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone (CID 23967396) is 1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone is Cc1ccc(C(=O)N2CC(N(Cc3ccccc3C)CC(C)C)CC2C(=O)N2CCCNCC2)cc1.
What is the InChIKey of 1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone?
The InChIKey is PTYIPRIVYBBYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O2/c1-22(2)19-33(20-26-9-6-5-8-24(26)4)27-18-28(30(36)32-16-7-14-31-15-17-32)34(21-27)29(35)25-12-10-23(3)11-13-25/h5-6,8-13,22,27-28,31H,7,14-21H2,1-4H3.
What are the key properties of 1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone?
1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone has a molecular weight of 490.69 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 23967396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).