ethyl 4-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]benzoate;hydrochloride

C28H42ClN3O4 — CID 22135855

IUPACethyl 4-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]benzoate;hydrochloride
SMILESCCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(c1ccc(C(=O)OCC)cc1)CC2.Cl
InChIInChI=1S/C28H41N3O4.ClH/c1-3-5-17-31-25(32)24(20-21-9-7-6-8-10-21)29-27(34)28(31)15-18-30(19-16-28)23-13-11-22(12-14-23)26(33)35-4-2;/h11-14,21,24H,3-10,15-20H2,1-2H3,(H,29,34);1H
InChIKeyXRVKWUIWQZWOOQ-UHFFFAOYSA-N
MW520.11 g/mol
LogP4.72
Rot. Bonds8

About ethyl 4-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]benzoate;hydrochloride

ethyl 4-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]benzoate;hydrochloride (PubChem CID 22135855) has the molecular formula C28H42ClN3O4 and a molecular weight of 520.11 g/mol. Its IUPAC name is ethyl 4-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]benzoate;hydrochloride
PubChem CID22135855
Molecular FormulaC28H42ClN3O4
Molecular Weight520.11 g/mol
Exact Mass519.29
IUPAC Nameethyl 4-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]benzoate;hydrochloride
SMILESCCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(c1ccc(C(=O)OCC)cc1)CC2.Cl
InChIInChI=1S/C28H41N3O4.ClH/c1-3-5-17-31-25(32)24(20-21-9-7-6-8-10-21)29-27(34)28(31)15-18-30(19-16-28)23-13-11-22(12-14-23)26(33)35-4-2;/h11-14,21,24H,3-10,15-20H2,1-2H3,(H,29,34);1H
InChIKeyXRVKWUIWQZWOOQ-UHFFFAOYSA-N
XLogP4.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.11
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]benzoate;hydrochloride (CID 22135855) is ethyl 4-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]benzoate;hydrochloride is CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(c1ccc(C(=O)OCC)cc1)CC2.Cl.
What is the InChIKey of ethyl 4-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]benzoate;hydrochloride?
The InChIKey is XRVKWUIWQZWOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4.ClH/c1-3-5-17-31-25(32)24(20-21-9-7-6-8-10-21)29-27(34)28(31)15-18-30(19-16-28)23-13-11-22(12-14-23)26(33)35-4-2;/h11-14,21,24H,3-10,15-20H2,1-2H3,(H,29,34);1H.
What are the key properties of ethyl 4-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]benzoate;hydrochloride?
ethyl 4-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]benzoate;hydrochloride has a molecular weight of 520.11 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]benzoate;hydrochloride is sourced from PubChem (CID 22135855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).