4-[4-[[(3R)-1-butyl-3-[[(1R)-cyclohex-3-en-1-yl]-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide

About 4-[4-[[(3R)-1-butyl-3-[[(1R)-cyclohex-3-en-1-yl]-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide

4-[4-[[(3R)-1-butyl-3-[[(1R)-cyclohex-3-en-1-yl]-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide (PubChem CID 69495208) has the molecular formula C34H44N4O5 and a molecular weight of 588.75 g/mol. Its IUPAC name is 4-[4-[[(3R)-1-butyl-3-[[(1R)-cyclohex-3-en-1-yl]-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide.

Molecular Properties

Compound Name	4-[4-[[(3R)-1-butyl-3-[[(1R)-cyclohex-3-en-1-yl]-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide
PubChem CID	69495208
Molecular Formula	C34H44N4O5
Molecular Weight	588.75 g/mol
Exact Mass	588.33
IUPAC Name	4-[4-[[(3R)-1-butyl-3-[[(1R)-cyclohex-3-en-1-yl]-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide
SMILES	CCCCN1C(=O)[C@@H](C(O)[C@H]2CC=CCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2
InChI	InChI=1S/C34H44N4O5/c1-3-4-20-38-32(41)29(30(39)25-8-6-5-7-9-25)36-33(42)34(38)18-21-37(22-19-34)23-24-10-14-27(15-11-24)43-28-16-12-26(13-17-28)31(40)35-2/h5-6,10-17,25,29-30,39H,3-4,7-9,18-23H2,1-2H3,(H,35,40)(H,36,42)/t25-,29+,30?/m0/s1
InChIKey	SNONKBTYHQIJEZ-FHSUBYLASA-N
XLogP	4.02
TPSA	111.21 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3R)-1-butyl-3-[[(1R)-cyclohex-3-en-1-yl]-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide?

The IUPAC name of 4-[4-[[(3R)-1-butyl-3-[[(1R)-cyclohex-3-en-1-yl]-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide (CID 69495208) is 4-[4-[[(3R)-1-butyl-3-[[(1R)-cyclohex-3-en-1-yl]-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide.

What is the SMILES notation for 4-[4-[[(3R)-1-butyl-3-[[(1R)-cyclohex-3-en-1-yl]-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide?

The canonical SMILES for 4-[4-[[(3R)-1-butyl-3-[[(1R)-cyclohex-3-en-1-yl]-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide is CCCCN1C(=O)[C@@H](C(O)[C@H]2CC=CCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.

What is the InChIKey of 4-[4-[[(3R)-1-butyl-3-[[(1R)-cyclohex-3-en-1-yl]-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide?

The InChIKey is SNONKBTYHQIJEZ-FHSUBYLASA-N. The full InChI is InChI=1S/C34H44N4O5/c1-3-4-20-38-32(41)29(30(39)25-8-6-5-7-9-25)36-33(42)34(38)18-21-37(22-19-34)23-24-10-14-27(15-11-24)43-28-16-12-26(13-17-28)31(40)35-2/h5-6,10-17,25,29-30,39H,3-4,7-9,18-23H2,1-2H3,(H,35,40)(H,36,42)/t25-,29+,30?/m0/s1.

What are the key properties of 4-[4-[[(3R)-1-butyl-3-[[(1R)-cyclohex-3-en-1-yl]-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide?

4-[4-[[(3R)-1-butyl-3-[[(1R)-cyclohex-3-en-1-yl]-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide has a molecular weight of 588.75 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3R)-1-butyl-3-[[(1R)-cyclohex-3-en-1-yl]-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide is sourced from PubChem (CID 69495208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).