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

C21H35N3O4 — CID 110201504

IUPAC9-(hydroxymethyl)-5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCOCCCn1c(C)cc(C(=O)N2CCCC(CO)CCNC(=O)CC2)c1C
InChIInChI=1S/C21H35N3O4/c1-16-14-19(17(2)24(16)11-5-13-28-3)21(27)23-10-4-6-18(15-25)7-9-22-20(26)8-12-23/h14,18,25H,4-13,15H2,1-3H3,(H,22,26)
InChIKeyUPCJBRLWKARTJE-UHFFFAOYSA-N
MW393.53 g/mol
LogP1.88
Rot. Bonds6

About 9-(hydroxymethyl)-5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one

9-(hydroxymethyl)-5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201504) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is 9-(hydroxymethyl)-5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name9-(hydroxymethyl)-5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one
PubChem CID110201504
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name9-(hydroxymethyl)-5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCOCCCn1c(C)cc(C(=O)N2CCCC(CO)CCNC(=O)CC2)c1C
InChIInChI=1S/C21H35N3O4/c1-16-14-19(17(2)24(16)11-5-13-28-3)21(27)23-10-4-6-18(15-25)7-9-22-20(26)8-12-23/h14,18,25H,4-13,15H2,1-3H3,(H,22,26)
InChIKeyUPCJBRLWKARTJE-UHFFFAOYSA-N
XLogP1.88
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 9-(hydroxymethyl)-5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 9-(hydroxymethyl)-5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one (CID 110201504) is 9-(hydroxymethyl)-5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 9-(hydroxymethyl)-5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 9-(hydroxymethyl)-5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one is COCCCn1c(C)cc(C(=O)N2CCCC(CO)CCNC(=O)CC2)c1C.
What is the InChIKey of 9-(hydroxymethyl)-5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one?
The InChIKey is UPCJBRLWKARTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-16-14-19(17(2)24(16)11-5-13-28-3)21(27)23-10-4-6-18(15-25)7-9-22-20(26)8-12-23/h14,18,25H,4-13,15H2,1-3H3,(H,22,26).
What are the key properties of 9-(hydroxymethyl)-5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one?
9-(hydroxymethyl)-5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one has a molecular weight of 393.53 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-5-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).