methyl N-[3-[2-methyl-4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate

C16H24N4O4 — CID 166398318

IUPACmethyl N-[3-[2-methyl-4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)N1CCN(C(=O)c2cccn2C)CC1C
InChIInChI=1S/C16H24N4O4/c1-12-11-19(15(22)13-5-4-8-18(13)2)9-10-20(12)14(21)6-7-17-16(23)24-3/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,17,23)
InChIKeyCPWUEDOMPDKGBS-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.44
Rot. Bonds4

About methyl N-[3-[2-methyl-4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate

methyl N-[3-[2-methyl-4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate (PubChem CID 166398318) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl N-[3-[2-methyl-4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[2-methyl-4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate
PubChem CID166398318
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Namemethyl N-[3-[2-methyl-4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)N1CCN(C(=O)c2cccn2C)CC1C
InChIInChI=1S/C16H24N4O4/c1-12-11-19(15(22)13-5-4-8-18(13)2)9-10-20(12)14(21)6-7-17-16(23)24-3/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,17,23)
InChIKeyCPWUEDOMPDKGBS-UHFFFAOYSA-N
XLogP0.44
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-methyl-4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of methyl N-[3-[2-methyl-4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate (CID 166398318) is methyl N-[3-[2-methyl-4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for methyl N-[3-[2-methyl-4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for methyl N-[3-[2-methyl-4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate is COC(=O)NCCC(=O)N1CCN(C(=O)c2cccn2C)CC1C.
What is the InChIKey of methyl N-[3-[2-methyl-4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is CPWUEDOMPDKGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-12-11-19(15(22)13-5-4-8-18(13)2)9-10-20(12)14(21)6-7-17-16(23)24-3/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,17,23).
What are the key properties of methyl N-[3-[2-methyl-4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate?
methyl N-[3-[2-methyl-4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 336.39 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[2-methyl-4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 166398318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).