2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C26H36N4O2 — CID 78870638

IUPAC2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C26H36N4O2/c1-20-18-24(22(3)30(20)21(2)23-10-5-4-6-11-23)26(32)29-15-9-12-27(16-17-29)19-25(31)28-13-7-8-14-28/h4-6,10-11,18,21H,7-9,12-17,19H2,1-3H3
InChIKeyXBKYOXNSENGEKS-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.48
Rot. Bonds5

About 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 78870638) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID78870638
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C26H36N4O2/c1-20-18-24(22(3)30(20)21(2)23-10-5-4-6-11-23)26(32)29-15-9-12-27(16-17-29)19-25(31)28-13-7-8-14-28/h4-6,10-11,18,21H,7-9,12-17,19H2,1-3H3
InChIKeyXBKYOXNSENGEKS-UHFFFAOYSA-N
XLogP3.48
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone
CID 78871336
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112819732
[4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone
CID 119518607
(3R)-1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124695003
[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone
CID 94097550
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544565
1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one
CID 95589832
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646046
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 35610560
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78876208
N-cyclopropyl-2-[4-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]propanamide
CID 43037883
2-[4-(2-iodobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543126

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 78870638) is 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is Cc1cc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)c(C)n1C(C)c1ccccc1.
What is the InChIKey of 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is XBKYOXNSENGEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-20-18-24(22(3)30(20)21(2)23-10-5-4-6-11-23)26(32)29-15-9-12-27(16-17-29)19-25(31)28-13-7-8-14-28/h4-6,10-11,18,21H,7-9,12-17,19H2,1-3H3.
What are the key properties of 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 436.60 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 78870638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).