[3,3-dimethyl-4-[1-methyl-3-(3-methylphenyl)-1,3-diazete-1,3-diium-2-carbonyl]piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone

C24H29N5O3+2 — CID 123551111

IUPAC[3,3-dimethyl-4-[1-methyl-3-(3-methylphenyl)-1,3-diazete-1,3-diium-2-carbonyl]piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)C3=[N+](c4cccc(C)c4)C=[N+]3C)C(C)(C)C2)n1
InChIInChI=1S/C24H29N5O3/c1-17-8-6-9-18(14-17)28-16-26(4)21(28)23(31)29-13-12-27(15-24(29,2)3)22(30)19-10-7-11-20(25-19)32-5/h6-11,14,16H,12-13,15H2,1-5H3/q+2
InChIKeyNYVZUKHHIYPVAO-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.89
Rot. Bonds4

About [3,3-dimethyl-4-[1-methyl-3-(3-methylphenyl)-1,3-diazete-1,3-diium-2-carbonyl]piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone

[3,3-dimethyl-4-[1-methyl-3-(3-methylphenyl)-1,3-diazete-1,3-diium-2-carbonyl]piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone (PubChem CID 123551111) has the molecular formula C24H29N5O3+2 and a molecular weight of 435.53 g/mol. Its IUPAC name is [3,3-dimethyl-4-[1-methyl-3-(3-methylphenyl)-1,3-diazete-1,3-diium-2-carbonyl]piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[3,3-dimethyl-4-[1-methyl-3-(3-methylphenyl)-1,3-diazete-1,3-diium-2-carbonyl]piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
PubChem CID123551111
Molecular FormulaC24H29N5O3+2
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name[3,3-dimethyl-4-[1-methyl-3-(3-methylphenyl)-1,3-diazete-1,3-diium-2-carbonyl]piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)C3=[N+](c4cccc(C)c4)C=[N+]3C)C(C)(C)C2)n1
InChIInChI=1S/C24H29N5O3/c1-17-8-6-9-18(14-17)28-16-26(4)21(28)23(31)29-13-12-27(15-24(29,2)3)22(30)19-10-7-11-20(25-19)32-5/h6-11,14,16H,12-13,15H2,1-5H3/q+2
InChIKeyNYVZUKHHIYPVAO-UHFFFAOYSA-N
XLogP1.89
TPSA68.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-4-[1-methyl-3-(3-methylphenyl)-1,3-diazete-1,3-diium-2-carbonyl]piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone?
The IUPAC name of [3,3-dimethyl-4-[1-methyl-3-(3-methylphenyl)-1,3-diazete-1,3-diium-2-carbonyl]piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone (CID 123551111) is [3,3-dimethyl-4-[1-methyl-3-(3-methylphenyl)-1,3-diazete-1,3-diium-2-carbonyl]piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone.
What is the SMILES notation for [3,3-dimethyl-4-[1-methyl-3-(3-methylphenyl)-1,3-diazete-1,3-diium-2-carbonyl]piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone?
The canonical SMILES for [3,3-dimethyl-4-[1-methyl-3-(3-methylphenyl)-1,3-diazete-1,3-diium-2-carbonyl]piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone is COc1cccc(C(=O)N2CCN(C(=O)C3=[N+](c4cccc(C)c4)C=[N+]3C)C(C)(C)C2)n1.
What is the InChIKey of [3,3-dimethyl-4-[1-methyl-3-(3-methylphenyl)-1,3-diazete-1,3-diium-2-carbonyl]piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone?
The InChIKey is NYVZUKHHIYPVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-17-8-6-9-18(14-17)28-16-26(4)21(28)23(31)29-13-12-27(15-24(29,2)3)22(30)19-10-7-11-20(25-19)32-5/h6-11,14,16H,12-13,15H2,1-5H3/q+2.
What are the key properties of [3,3-dimethyl-4-[1-methyl-3-(3-methylphenyl)-1,3-diazete-1,3-diium-2-carbonyl]piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone?
[3,3-dimethyl-4-[1-methyl-3-(3-methylphenyl)-1,3-diazete-1,3-diium-2-carbonyl]piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone has a molecular weight of 435.53 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-4-[1-methyl-3-(3-methylphenyl)-1,3-diazete-1,3-diium-2-carbonyl]piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone is sourced from PubChem (CID 123551111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).