4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-(4-methoxyphenyl)-N-methylbenzamide;hydrochloride

C32H45ClN4O4 — CID 23577477

IUPAC4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-(4-methoxyphenyl)-N-methylbenzamide;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(C(=O)N(C)c3ccc(OC)cc3)cc1)CC2.Cl
InChIInChI=1S/C32H44N4O4.ClH/c1-6-7-18-36-30(38)28(21-23(2)3)33-31(39)32(36)16-19-35(20-17-32)22-24-8-10-25(11-9-24)29(37)34(4)26-12-14-27(40-5)15-13-26;/h8-15,23,28H,6-7,16-22H2,1-5H3,(H,33,39);1H/t28-;/m0./s1
InChIKeyPGJMSKNJPFQJSM-JCOPYZAKSA-N
MW585.19 g/mol
LogP4.90
Rot. Bonds10

About 4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-(4-methoxyphenyl)-N-methylbenzamide;hydrochloride

4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-(4-methoxyphenyl)-N-methylbenzamide;hydrochloride (PubChem CID 23577477) has the molecular formula C32H45ClN4O4 and a molecular weight of 585.19 g/mol. Its IUPAC name is 4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-(4-methoxyphenyl)-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-(4-methoxyphenyl)-N-methylbenzamide;hydrochloride
PubChem CID23577477
Molecular FormulaC32H45ClN4O4
Molecular Weight585.19 g/mol
Exact Mass584.31
IUPAC Name4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-(4-methoxyphenyl)-N-methylbenzamide;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(C(=O)N(C)c3ccc(OC)cc3)cc1)CC2.Cl
InChIInChI=1S/C32H44N4O4.ClH/c1-6-7-18-36-30(38)28(21-23(2)3)33-31(39)32(36)16-19-35(20-17-32)22-24-8-10-25(11-9-24)29(37)34(4)26-12-14-27(40-5)15-13-26;/h8-15,23,28H,6-7,16-22H2,1-5H3,(H,33,39);1H/t28-;/m0./s1
InChIKeyPGJMSKNJPFQJSM-JCOPYZAKSA-N
XLogP4.90
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.19
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-(4-methoxyphenyl)-N-methylbenzamide;hydrochloride?
The IUPAC name of 4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-(4-methoxyphenyl)-N-methylbenzamide;hydrochloride (CID 23577477) is 4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-(4-methoxyphenyl)-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-(4-methoxyphenyl)-N-methylbenzamide;hydrochloride?
The canonical SMILES for 4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-(4-methoxyphenyl)-N-methylbenzamide;hydrochloride is CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(C(=O)N(C)c3ccc(OC)cc3)cc1)CC2.Cl.
What is the InChIKey of 4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-(4-methoxyphenyl)-N-methylbenzamide;hydrochloride?
The InChIKey is PGJMSKNJPFQJSM-JCOPYZAKSA-N. The full InChI is InChI=1S/C32H44N4O4.ClH/c1-6-7-18-36-30(38)28(21-23(2)3)33-31(39)32(36)16-19-35(20-17-32)22-24-8-10-25(11-9-24)29(37)34(4)26-12-14-27(40-5)15-13-26;/h8-15,23,28H,6-7,16-22H2,1-5H3,(H,33,39);1H/t28-;/m0./s1.
What are the key properties of 4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-(4-methoxyphenyl)-N-methylbenzamide;hydrochloride?
4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-(4-methoxyphenyl)-N-methylbenzamide;hydrochloride has a molecular weight of 585.19 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-(4-methoxyphenyl)-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 23577477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).