1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one

C20H25N3O2 — CID 95589832

IUPAC1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one
SMILESCc1cc(C(=O)N2CCNC(=O)CC2)c(C)n1[C@H](C)c1ccccc1
InChIInChI=1S/C20H25N3O2/c1-14-13-18(20(25)22-11-9-19(24)21-10-12-22)16(3)23(14)15(2)17-7-5-4-6-8-17/h4-8,13,15H,9-12H2,1-3H3,(H,21,24)/t15-/m1/s1
InChIKeyIBDQNKSHHIMTAL-OAHLLOKOSA-N
MW339.44 g/mol
LogP2.68
Rot. Bonds3

About 1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one

1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one (PubChem CID 95589832) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one
PubChem CID95589832
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one
SMILESCc1cc(C(=O)N2CCNC(=O)CC2)c(C)n1[C@H](C)c1ccccc1
InChIInChI=1S/C20H25N3O2/c1-14-13-18(20(25)22-11-9-19(24)21-10-12-22)16(3)23(14)15(2)17-7-5-4-6-8-17/h4-8,13,15H,9-12H2,1-3H3,(H,21,24)/t15-/m1/s1
InChIKeyIBDQNKSHHIMTAL-OAHLLOKOSA-N
XLogP2.68
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone
CID 119518607
[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-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112819732
azepan-1-yl-[1-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone
CID 78871336
(3R)-1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124695003
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544565
1-[4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 172655296
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone
CID 119636911
2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78870638
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646046
4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one
CID 8547507
1-(2-methylquinoline-4-carbonyl)-1,4-diazepan-5-one
CID 62045092

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one (CID 95589832) is 1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one is Cc1cc(C(=O)N2CCNC(=O)CC2)c(C)n1[C@H](C)c1ccccc1.
What is the InChIKey of 1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one?
The InChIKey is IBDQNKSHHIMTAL-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14-13-18(20(25)22-11-9-19(24)21-10-12-22)16(3)23(14)15(2)17-7-5-4-6-8-17/h4-8,13,15H,9-12H2,1-3H3,(H,21,24)/t15-/m1/s1.
What are the key properties of 1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one?
1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one has a molecular weight of 339.44 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 95589832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).