5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one

C20H33N3O3 — CID 110201385

IUPAC5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCOCCCn1c(C)cc(C(=O)N2CCCCCCNC(=O)CC2)c1C
InChIInChI=1S/C20H33N3O3/c1-16-15-18(17(2)23(16)12-8-14-26-3)20(25)22-11-7-5-4-6-10-21-19(24)9-13-22/h15H,4-14H2,1-3H3,(H,21,24)
InChIKeyAEYQRDLCBNYHNT-UHFFFAOYSA-N
MW363.50 g/mol
LogP2.66
Rot. Bonds5

About 5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one

5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201385) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one
PubChem CID110201385
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCOCCCn1c(C)cc(C(=O)N2CCCCCCNC(=O)CC2)c1C
InChIInChI=1S/C20H33N3O3/c1-16-15-18(17(2)23(16)12-8-14-26-3)20(25)22-11-7-5-4-6-10-21-19(24)9-13-22/h15H,4-14H2,1-3H3,(H,21,24)
InChIKeyAEYQRDLCBNYHNT-UHFFFAOYSA-N
XLogP2.66
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one (CID 110201385) is 5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one is COCCCn1c(C)cc(C(=O)N2CCCCCCNC(=O)CC2)c1C.
What is the InChIKey of 5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one?
The InChIKey is AEYQRDLCBNYHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-16-15-18(17(2)23(16)12-8-14-26-3)20(25)22-11-7-5-4-6-10-21-19(24)9-13-22/h15H,4-14H2,1-3H3,(H,21,24).
What are the key properties of 5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one?
5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one has a molecular weight of 363.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).