ethyl 2-[5-[(5-cyano-4,5-dihydro-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate

C22H27N5O3 — CID 71164567

IUPACethyl 2-[5-[(5-cyano-4,5-dihydro-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)C2=NCC(C#N)N2)c(C2=CCC(C)(C)CC2)n1
InChIInChI=1S/C22H27N5O3/c1-4-30-18(28)11-15-5-6-17(27-21(29)20-24-13-16(12-23)26-20)19(25-15)14-7-9-22(2,3)10-8-14/h5-7,16H,4,8-11,13H2,1-3H3,(H,24,26)(H,27,29)
InChIKeyWPBLWYPTDPNQHY-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.61
Rot. Bonds6

About ethyl 2-[5-[(5-cyano-4,5-dihydro-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate

ethyl 2-[5-[(5-cyano-4,5-dihydro-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate (PubChem CID 71164567) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 2-[5-[(5-cyano-4,5-dihydro-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(5-cyano-4,5-dihydro-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate
PubChem CID71164567
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Nameethyl 2-[5-[(5-cyano-4,5-dihydro-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)C2=NCC(C#N)N2)c(C2=CCC(C)(C)CC2)n1
InChIInChI=1S/C22H27N5O3/c1-4-30-18(28)11-15-5-6-17(27-21(29)20-24-13-16(12-23)26-20)19(25-15)14-7-9-22(2,3)10-8-14/h5-7,16H,4,8-11,13H2,1-3H3,(H,24,26)(H,27,29)
InChIKeyWPBLWYPTDPNQHY-UHFFFAOYSA-N
XLogP2.61
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(5-cyano-4,5-dihydro-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[(5-cyano-4,5-dihydro-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate (CID 71164567) is ethyl 2-[5-[(5-cyano-4,5-dihydro-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[(5-cyano-4,5-dihydro-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[(5-cyano-4,5-dihydro-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate is CCOC(=O)Cc1ccc(NC(=O)C2=NCC(C#N)N2)c(C2=CCC(C)(C)CC2)n1.
What is the InChIKey of ethyl 2-[5-[(5-cyano-4,5-dihydro-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate?
The InChIKey is WPBLWYPTDPNQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-4-30-18(28)11-15-5-6-17(27-21(29)20-24-13-16(12-23)26-20)19(25-15)14-7-9-22(2,3)10-8-14/h5-7,16H,4,8-11,13H2,1-3H3,(H,24,26)(H,27,29).
What are the key properties of ethyl 2-[5-[(5-cyano-4,5-dihydro-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate?
ethyl 2-[5-[(5-cyano-4,5-dihydro-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate has a molecular weight of 409.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(5-cyano-4,5-dihydro-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate is sourced from PubChem (CID 71164567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).