1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone

C27H36N4O2 — CID 78897668

IUPAC1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(C)(C)c1ccc(C2CCCN2C(=O)CN2CCCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C27H36N4O2/c1-27(2,3)23-9-7-21(8-10-23)24-6-4-17-31(24)25(32)20-29-15-5-16-30(19-18-29)26(33)22-11-13-28-14-12-22/h7-14,24H,4-6,15-20H2,1-3H3
InChIKeyAUQYXFNNUXOWOM-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.89
Rot. Bonds4

About 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone

1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 78897668) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID78897668
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(C)(C)c1ccc(C2CCCN2C(=O)CN2CCCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C27H36N4O2/c1-27(2,3)23-9-7-21(8-10-23)24-6-4-17-31(24)25(32)20-29-15-5-16-30(19-18-29)26(33)22-11-13-28-14-12-22/h7-14,24H,4-6,15-20H2,1-3H3
InChIKeyAUQYXFNNUXOWOM-UHFFFAOYSA-N
XLogP3.89
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
CID 112841360
pyridin-4-yl-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 110669976
2-amino-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone
CID 119288426
2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78899363
1-(3-methylpiperidin-1-yl)-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 78857533
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone
CID 120771691
1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908908
2,2-dimethyl-N-[2-oxo-2-(2-pyridin-4-ylpyrrolidin-1-yl)ethyl]propanamide
CID 86921275
(4-ethylphenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939220
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one
CID 97241360

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 78897668) is 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone is CC(C)(C)c1ccc(C2CCCN2C(=O)CN2CCCN(C(=O)c3ccncc3)CC2)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is AUQYXFNNUXOWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-27(2,3)23-9-7-21(8-10-23)24-6-4-17-31(24)25(32)20-29-15-5-16-30(19-18-29)26(33)22-11-13-28-14-12-22/h7-14,24H,4-6,15-20H2,1-3H3.
What are the key properties of 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 448.61 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 78897668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).