propan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate

C22H27N3O4 — CID 94134250

IUPACpropan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N2CCNC(=O)C[C@@H]2c2ccccc2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C22H27N3O4/c1-13(2)29-22(28)19-14(3)20(24-15(19)4)21(27)25-11-10-23-18(26)12-17(25)16-8-6-5-7-9-16/h5-9,13,17,24H,10-12H2,1-4H3,(H,23,26)/t17-/m1/s1
InChIKeyQAMWUJLZYKTBCV-QGZVFWFLSA-N
MW397.48 g/mol
LogP2.90
Rot. Bonds4

About propan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate

propan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 94134250) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID94134250
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namepropan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N2CCNC(=O)C[C@@H]2c2ccccc2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C22H27N3O4/c1-13(2)29-22(28)19-14(3)20(24-15(19)4)21(27)25-11-10-23-18(26)12-17(25)16-8-6-5-7-9-16/h5-9,13,17,24H,10-12H2,1-4H3,(H,23,26)/t17-/m1/s1
InChIKeyQAMWUJLZYKTBCV-QGZVFWFLSA-N
XLogP2.90
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51927103
propan-2-yl 5-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9488255
7-phenyl-1-(5-propan-2-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
CID 86933702
(7S)-1-[(2R)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
CID 94195538
(7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
CID 94195535
propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27665309
(7R)-1-(2-methylpyrimidine-4-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 95144787
1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 49327875
2-O-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 41013005
(7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one
CID 95141444
propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 32978431
propan-2-yl 5-[(2S)-2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 95270006

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 94134250) is propan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)N2CCNC(=O)C[C@@H]2c2ccccc2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is QAMWUJLZYKTBCV-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13(2)29-22(28)19-14(3)20(24-15(19)4)21(27)25-11-10-23-18(26)12-17(25)16-8-6-5-7-9-16/h5-9,13,17,24H,10-12H2,1-4H3,(H,23,26)/t17-/m1/s1.
What are the key properties of propan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate?
propan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 94134250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).