(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one

C19H27N3O3 — CID 40882684

IUPAC(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(C(=O)C3CC3)CC2)c1C
InChIInChI=1S/C19H27N3O3/c1-11-16(14(4)23)12(2)20-17(11)18(24)13(3)21-7-9-22(10-8-21)19(25)15-5-6-15/h13,15,20H,5-10H2,1-4H3/t13-/m1/s1
InChIKeyDORFKBBQPNZQSJ-CYBMUJFWSA-N
MW345.44 g/mol
LogP1.96
Rot. Bonds5

About (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one

(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one (PubChem CID 40882684) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
PubChem CID40882684
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(C(=O)C3CC3)CC2)c1C
InChIInChI=1S/C19H27N3O3/c1-11-16(14(4)23)12(2)20-17(11)18(24)13(3)21-7-9-22(10-8-21)19(25)15-5-6-15/h13,15,20H,5-10H2,1-4H3/t13-/m1/s1
InChIKeyDORFKBBQPNZQSJ-CYBMUJFWSA-N
XLogP1.96
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-piperidin-1-ylpropan-1-one
CID 17398141
methyl 5-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56524538
4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one
CID 8549432
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 100633534
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 8834885
ethyl 2,4-dimethyl-5-(2-pyrrolidin-1-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 4877832
ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42911796
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]propanoic acid
CID 62317248
methyl 2,4-dimethyl-5-(2-morpholin-4-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 17399381
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one
CID 9127477
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-1-ium-1-yl)propan-1-one
CID 8558449
methyl 1-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8754778

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one (CID 40882684) is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(C(=O)C3CC3)CC2)c1C.
What is the InChIKey of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is DORFKBBQPNZQSJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-11-16(14(4)23)12(2)20-17(11)18(24)13(3)21-7-9-22(10-8-21)19(25)15-5-6-15/h13,15,20H,5-10H2,1-4H3/t13-/m1/s1.
What are the key properties of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one?
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 345.44 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 40882684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).