(E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride

C35H46ClN3O5 — CID 162326027

IUPAC(E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(/C=C/C(=O)O)cc3)cc1)CC2.Cl
InChIInChI=1S/C35H45N3O5.ClH/c1-2-3-21-38-33(41)31(24-27-7-5-4-6-8-27)36-34(42)35(38)19-22-37(23-20-35)25-28-11-16-30(17-12-28)43-29-14-9-26(10-15-29)13-18-32(39)40;/h9-18,27,31H,2-8,19-25H2,1H3,(H,36,42)(H,39,40);1H/b18-13+;/t31-;/m0./s1
InChIKeyWNLNXXHVXYZLGZ-ITXDMGTOSA-N
MW624.22 g/mol
LogP6.43
Rot. Bonds11

About (E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride

(E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 162326027) has the molecular formula C35H46ClN3O5 and a molecular weight of 624.22 g/mol. Its IUPAC name is (E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride
PubChem CID162326027
Molecular FormulaC35H46ClN3O5
Molecular Weight624.22 g/mol
Exact Mass623.31
IUPAC Name(E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(/C=C/C(=O)O)cc3)cc1)CC2.Cl
InChIInChI=1S/C35H45N3O5.ClH/c1-2-3-21-38-33(41)31(24-27-7-5-4-6-8-27)36-34(42)35(38)19-22-37(23-20-35)25-28-11-16-30(17-12-28)43-29-14-9-26(10-15-29)13-18-32(39)40;/h9-18,27,31H,2-8,19-25H2,1H3,(H,36,42)(H,39,40);1H/b18-13+;/t31-;/m0./s1
InChIKeyWNLNXXHVXYZLGZ-ITXDMGTOSA-N
XLogP6.43
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.22
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride (CID 162326027) is (E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(/C=C/C(=O)O)cc3)cc1)CC2.Cl.
What is the InChIKey of (E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride?
The InChIKey is WNLNXXHVXYZLGZ-ITXDMGTOSA-N. The full InChI is InChI=1S/C35H45N3O5.ClH/c1-2-3-21-38-33(41)31(24-27-7-5-4-6-8-27)36-34(42)35(38)19-22-37(23-20-35)25-28-11-16-30(17-12-28)43-29-14-9-26(10-15-29)13-18-32(39)40;/h9-18,27,31H,2-8,19-25H2,1H3,(H,36,42)(H,39,40);1H/b18-13+;/t31-;/m0./s1.
What are the key properties of (E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride?
(E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride has a molecular weight of 624.22 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]phenyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 162326027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).