ethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride

C28H42ClN3O5 — CID 70104457

IUPACethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride
SMILESCCOC(=O)CCC1CCC(N2CCN(c3ccc4c(c3)CCN(C)C(C(=O)OCC)C4)C2=O)CC1.Cl
InChIInChI=1S/C28H41N3O5.ClH/c1-4-35-26(32)13-8-20-6-10-23(11-7-20)30-16-17-31(28(30)34)24-12-9-21-19-25(27(33)36-5-2)29(3)15-14-22(21)18-24;/h9,12,18,20,23,25H,4-8,10-11,13-17,19H2,1-3H3;1H
InChIKeyFAAZUCCOIYRLES-UHFFFAOYSA-N
MW536.11 g/mol
LogP4.21
Rot. Bonds8

About ethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride

ethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride (PubChem CID 70104457) has the molecular formula C28H42ClN3O5 and a molecular weight of 536.11 g/mol. Its IUPAC name is ethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride
PubChem CID70104457
Molecular FormulaC28H42ClN3O5
Molecular Weight536.11 g/mol
Exact Mass535.28
IUPAC Nameethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride
SMILESCCOC(=O)CCC1CCC(N2CCN(c3ccc4c(c3)CCN(C)C(C(=O)OCC)C4)C2=O)CC1.Cl
InChIInChI=1S/C28H41N3O5.ClH/c1-4-35-26(32)13-8-20-6-10-23(11-7-20)30-16-17-31(28(30)34)24-12-9-21-19-25(27(33)36-5-2)29(3)15-14-22(21)18-24;/h9,12,18,20,23,25H,4-8,10-11,13-17,19H2,1-3H3;1H
InChIKeyFAAZUCCOIYRLES-UHFFFAOYSA-N
XLogP4.21
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.11
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride (CID 70104457) is ethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride is CCOC(=O)CCC1CCC(N2CCN(c3ccc4c(c3)CCN(C)C(C(=O)OCC)C4)C2=O)CC1.Cl.
What is the InChIKey of ethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride?
The InChIKey is FAAZUCCOIYRLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O5.ClH/c1-4-35-26(32)13-8-20-6-10-23(11-7-20)30-16-17-31(28(30)34)24-12-9-21-19-25(27(33)36-5-2)29(3)15-14-22(21)18-24;/h9,12,18,20,23,25H,4-8,10-11,13-17,19H2,1-3H3;1H.
What are the key properties of ethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride?
ethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride has a molecular weight of 536.11 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride is sourced from PubChem (CID 70104457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).