1-[1-(1,3-dioxoinden-2-ylidene)ethyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide

C22H28N3O3+ — CID 4126383

IUPAC1-[1-(1,3-dioxoinden-2-ylidene)ethyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
SMILESCC(=C1C(=O)c2ccccc2C1=O)N1CCC(C(N)=O)([NH+]2CCCCC2)CC1
InChIInChI=1S/C22H27N3O3/c1-15(18-19(26)16-7-3-4-8-17(16)20(18)27)24-13-9-22(10-14-24,21(23)28)25-11-5-2-6-12-25/h3-4,7-8H,2,5-6,9-14H2,1H3,(H2,23,28)/p+1
InChIKeyIUNYCMGZZLPIHD-UHFFFAOYSA-O
MW382.48 g/mol
LogP0.73
Rot. Bonds3

About 1-[1-(1,3-dioxoinden-2-ylidene)ethyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide

1-[1-(1,3-dioxoinden-2-ylidene)ethyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide (PubChem CID 4126383) has the molecular formula C22H28N3O3+ and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[1-(1,3-dioxoinden-2-ylidene)ethyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-(1,3-dioxoinden-2-ylidene)ethyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
PubChem CID4126383
Molecular FormulaC22H28N3O3+
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name1-[1-(1,3-dioxoinden-2-ylidene)ethyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
SMILESCC(=C1C(=O)c2ccccc2C1=O)N1CCC(C(N)=O)([NH+]2CCCCC2)CC1
InChIInChI=1S/C22H27N3O3/c1-15(18-19(26)16-7-3-4-8-17(16)20(18)27)24-13-9-22(10-14-24,21(23)28)25-11-5-2-6-12-25/h3-4,7-8H,2,5-6,9-14H2,1H3,(H2,23,28)/p+1
InChIKeyIUNYCMGZZLPIHD-UHFFFAOYSA-O
XLogP0.73
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-dioxoinden-2-ylidene)ethyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[1-(1,3-dioxoinden-2-ylidene)ethyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide (CID 4126383) is 1-[1-(1,3-dioxoinden-2-ylidene)ethyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[1-(1,3-dioxoinden-2-ylidene)ethyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[1-(1,3-dioxoinden-2-ylidene)ethyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide is CC(=C1C(=O)c2ccccc2C1=O)N1CCC(C(N)=O)([NH+]2CCCCC2)CC1.
What is the InChIKey of 1-[1-(1,3-dioxoinden-2-ylidene)ethyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
The InChIKey is IUNYCMGZZLPIHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O3/c1-15(18-19(26)16-7-3-4-8-17(16)20(18)27)24-13-9-22(10-14-24,21(23)28)25-11-5-2-6-12-25/h3-4,7-8H,2,5-6,9-14H2,1H3,(H2,23,28)/p+1.
What are the key properties of 1-[1-(1,3-dioxoinden-2-ylidene)ethyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
1-[1-(1,3-dioxoinden-2-ylidene)ethyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide has a molecular weight of 382.48 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-dioxoinden-2-ylidene)ethyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 4126383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).