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

C30H40N6O3 — CID 58994350

IUPACethyl 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C30H40N6O3/c1-6-39-26(37)20-35-13-15-36(16-14-35)30(4,5)22-7-8-25(34-28(38)27-32-19-23(18-31)33-27)24(17-22)21-9-11-29(2,3)12-10-21/h7-9,17,19H,6,10-16,20H2,1-5H3,(H,32,33)(H,34,38)
InChIKeyDLFJAVXYNBRXOG-UHFFFAOYSA-N
MW532.69 g/mol
LogP4.54
Rot. Bonds8

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

ethyl 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetate (PubChem CID 58994350) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is ethyl 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetate
PubChem CID58994350
Molecular FormulaC30H40N6O3
Molecular Weight532.69 g/mol
Exact Mass532.32
IUPAC Nameethyl 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C30H40N6O3/c1-6-39-26(37)20-35-13-15-36(16-14-35)30(4,5)22-7-8-25(34-28(38)27-32-19-23(18-31)33-27)24(17-22)21-9-11-29(2,3)12-10-21/h7-9,17,19H,6,10-16,20H2,1-5H3,(H,32,33)(H,34,38)
InChIKeyDLFJAVXYNBRXOG-UHFFFAOYSA-N
XLogP4.54
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetate (CID 58994350) is ethyl 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1.
What is the InChIKey of ethyl 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetate?
The InChIKey is DLFJAVXYNBRXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-6-39-26(37)20-35-13-15-36(16-14-35)30(4,5)22-7-8-25(34-28(38)27-32-19-23(18-31)33-27)24(17-22)21-9-11-29(2,3)12-10-21/h7-9,17,19H,6,10-16,20H2,1-5H3,(H,32,33)(H,34,38).
What are the key properties of ethyl 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetate has a molecular weight of 532.69 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propan-2-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 58994350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).