2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide

C20H29N5O4 — CID 167764244

IUPAC2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide
SMILESCCN1CC(C(=O)N2CCCCC(NC(=O)c3ccc(C(N)=O)[nH]3)C2)CCC1=O
InChIInChI=1S/C20H29N5O4/c1-2-24-11-13(6-9-17(24)26)20(29)25-10-4-3-5-14(12-25)22-19(28)16-8-7-15(23-16)18(21)27/h7-8,13-14,23H,2-6,9-12H2,1H3,(H2,21,27)(H,22,28)
InChIKeyJBASRVVBKOTYRA-UHFFFAOYSA-N
MW403.48 g/mol
LogP0.48
Rot. Bonds5

About 2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide

2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide (PubChem CID 167764244) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide
PubChem CID167764244
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide
SMILESCCN1CC(C(=O)N2CCCCC(NC(=O)c3ccc(C(N)=O)[nH]3)C2)CCC1=O
InChIInChI=1S/C20H29N5O4/c1-2-24-11-13(6-9-17(24)26)20(29)25-10-4-3-5-14(12-25)22-19(28)16-8-7-15(23-16)18(21)27/h7-8,13-14,23H,2-6,9-12H2,1H3,(H2,21,27)(H,22,28)
InChIKeyJBASRVVBKOTYRA-UHFFFAOYSA-N
XLogP0.48
TPSA128.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide?
The IUPAC name of 2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide (CID 167764244) is 2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide?
The canonical SMILES for 2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide is CCN1CC(C(=O)N2CCCCC(NC(=O)c3ccc(C(N)=O)[nH]3)C2)CCC1=O.
What is the InChIKey of 2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide?
The InChIKey is JBASRVVBKOTYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-2-24-11-13(6-9-17(24)26)20(29)25-10-4-3-5-14(12-25)22-19(28)16-8-7-15(23-16)18(21)27/h7-8,13-14,23H,2-6,9-12H2,1H3,(H2,21,27)(H,22,28).
What are the key properties of 2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide?
2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 403.48 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azepan-3-yl]-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 167764244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).