sodium 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl]piperazin-1-yl]acetate

C28H38N5NaO3 — CID 58994423

IUPACsodium 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl]piperazin-1-yl]acetate
SMILESCc1cnc(C(=O)Nc2ccc(C(C)(C)N3CCN(CC(=O)[O-])CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[Na+]
InChIInChI=1S/C28H39N5O3.Na/c1-19-17-29-25(30-19)26(36)31-23-7-6-21(16-22(23)20-8-10-27(2,3)11-9-20)28(4,5)33-14-12-32(13-15-33)18-24(34)35;/h6-8,16-17H,9-15,18H2,1-5H3,(H,29,30)(H,31,36)(H,34,35);/q;+1/p-1
InChIKeyQXHCGQNPIBNKGQ-UHFFFAOYSA-M
MW515.63 g/mol
LogP0.17
Rot. Bonds7

About sodium 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl]piperazin-1-yl]acetate

sodium 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl]piperazin-1-yl]acetate (PubChem CID 58994423) has the molecular formula C28H38N5NaO3 and a molecular weight of 515.63 g/mol. Its IUPAC name is sodium 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namesodium 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl]piperazin-1-yl]acetate
PubChem CID58994423
Molecular FormulaC28H38N5NaO3
Molecular Weight515.63 g/mol
Exact Mass515.29
IUPAC Namesodium 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl]piperazin-1-yl]acetate
SMILESCc1cnc(C(=O)Nc2ccc(C(C)(C)N3CCN(CC(=O)[O-])CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[Na+]
InChIInChI=1S/C28H39N5O3.Na/c1-19-17-29-25(30-19)26(36)31-23-7-6-21(16-22(23)20-8-10-27(2,3)11-9-20)28(4,5)33-14-12-32(13-15-33)18-24(34)35;/h6-8,16-17H,9-15,18H2,1-5H3,(H,29,30)(H,31,36)(H,34,35);/q;+1/p-1
InChIKeyQXHCGQNPIBNKGQ-UHFFFAOYSA-M
XLogP0.17
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl]piperazin-1-yl]acetate?
The IUPAC name of sodium 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl]piperazin-1-yl]acetate (CID 58994423) is sodium 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl]piperazin-1-yl]acetate.
What is the SMILES notation for sodium 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl]piperazin-1-yl]acetate?
The canonical SMILES for sodium 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl]piperazin-1-yl]acetate is Cc1cnc(C(=O)Nc2ccc(C(C)(C)N3CCN(CC(=O)[O-])CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[Na+].
What is the InChIKey of sodium 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl]piperazin-1-yl]acetate?
The InChIKey is QXHCGQNPIBNKGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H39N5O3.Na/c1-19-17-29-25(30-19)26(36)31-23-7-6-21(16-22(23)20-8-10-27(2,3)11-9-20)28(4,5)33-14-12-32(13-15-33)18-24(34)35;/h6-8,16-17H,9-15,18H2,1-5H3,(H,29,30)(H,31,36)(H,34,35);/q;+1/p-1.
What are the key properties of sodium 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl]piperazin-1-yl]acetate?
sodium 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl]piperazin-1-yl]acetate has a molecular weight of 515.63 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 58994423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).