2-methyl-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohex-4-ene-1,3-dione

C21H26N5O2+ — CID 90904260

IUPAC2-methyl-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohex-4-ene-1,3-dione
SMILESCC1C(=O)C=C/C(=N\c2c(NCC[N+]3(C)CCCC3)nn3ccccc23)C1=O
InChIInChI=1S/C21H26N5O2/c1-15-18(27)9-8-16(20(15)28)23-19-17-7-3-4-11-25(17)24-21(19)22-10-14-26(2)12-5-6-13-26/h3-4,7-9,11,15H,5-6,10,12-14H2,1-2H3,(H,22,24)/q+1/b23-16+
InChIKeyHKYAWPGVFSWTIF-XQNSMLJCSA-N
MW380.47 g/mol
LogP2.40
Rot. Bonds5

About 2-methyl-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohex-4-ene-1,3-dione

2-methyl-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohex-4-ene-1,3-dione (PubChem CID 90904260) has the molecular formula C21H26N5O2+ and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-methyl-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name2-methyl-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohex-4-ene-1,3-dione
PubChem CID90904260
Molecular FormulaC21H26N5O2+
Molecular Weight380.47 g/mol
Exact Mass380.21
IUPAC Name2-methyl-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohex-4-ene-1,3-dione
SMILESCC1C(=O)C=C/C(=N\c2c(NCC[N+]3(C)CCCC3)nn3ccccc23)C1=O
InChIInChI=1S/C21H26N5O2/c1-15-18(27)9-8-16(20(15)28)23-19-17-7-3-4-11-25(17)24-21(19)22-10-14-26(2)12-5-6-13-26/h3-4,7-9,11,15H,5-6,10,12-14H2,1-2H3,(H,22,24)/q+1/b23-16+
InChIKeyHKYAWPGVFSWTIF-XQNSMLJCSA-N
XLogP2.40
TPSA75.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohex-4-ene-1,3-dione?
The IUPAC name of 2-methyl-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohex-4-ene-1,3-dione (CID 90904260) is 2-methyl-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohex-4-ene-1,3-dione.
What is the SMILES notation for 2-methyl-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohex-4-ene-1,3-dione?
The canonical SMILES for 2-methyl-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohex-4-ene-1,3-dione is CC1C(=O)C=C/C(=N\c2c(NCC[N+]3(C)CCCC3)nn3ccccc23)C1=O.
What is the InChIKey of 2-methyl-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohex-4-ene-1,3-dione?
The InChIKey is HKYAWPGVFSWTIF-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H26N5O2/c1-15-18(27)9-8-16(20(15)28)23-19-17-7-3-4-11-25(17)24-21(19)22-10-14-26(2)12-5-6-13-26/h3-4,7-9,11,15H,5-6,10,12-14H2,1-2H3,(H,22,24)/q+1/b23-16+.
What are the key properties of 2-methyl-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohex-4-ene-1,3-dione?
2-methyl-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohex-4-ene-1,3-dione has a molecular weight of 380.47 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohex-4-ene-1,3-dione is sourced from PubChem (CID 90904260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).