4-[4-[[(3R)-1-butyl-3-[(R)-cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxy-N-methylbenzamide

C34H46N4O6 — CID 69495159

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

4-[4-[[(3R)-1-butyl-3-[(R)-cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxy-N-methylbenzamide (PubChem CID 69495159) has the molecular formula C34H46N4O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is 4-[4-[[(3R)-1-butyl-3-[(R)-cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[(3R)-1-butyl-3-[(R)-cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxy-N-methylbenzamide
• PubChem CID: 69495159
• Molecular Formula: C34H46N4O6
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.34
• IUPAC Name: 4-[4-[[(3R)-1-butyl-3-[(R)-cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxy-N-methylbenzamide
• SMILES: CCCCN1C(=O)[C@@H]([C@H](O)C2CCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3OC)cc1)CC2
• InChI: InChI=1S/C34H46N4O6/c1-4-5-18-38-32(41)29(30(39)24-8-6-7-9-24)36-33(42)34(38)16-19-37(20-17-34)22-23-10-13-26(14-11-23)44-27-15-12-25(31(40)35-2)21-28(27)43-3/h10-15,21,24,29-30,39H,4-9,16-20,22H2,1-3H3,(H,35,40)(H,36,42)/t29-,30-/m1/s1
• InChIKey: AVZGCAKUFJQGAB-LOYHVIPDSA-N
• XLogP: 3.86
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[(3R)-1-butyl-3-[(R)-cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxy-N-methylbenzamide (CID 69495159) is 4-[4-[[(3R)-1-butyl-3-[(R)-cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxy-N-methylbenzamide.

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

The canonical SMILES for 4-[4-[[(3R)-1-butyl-3-[(R)-cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxy-N-methylbenzamide is CCCCN1C(=O)[C@@H]([C@H](O)C2CCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3OC)cc1)CC2.

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

The InChIKey is AVZGCAKUFJQGAB-LOYHVIPDSA-N. The full InChI is InChI=1S/C34H46N4O6/c1-4-5-18-38-32(41)29(30(39)24-8-6-7-9-24)36-33(42)34(38)16-19-37(20-17-34)22-23-10-13-26(14-11-23)44-27-15-12-25(31(40)35-2)21-28(27)43-3/h10-15,21,24,29-30,39H,4-9,16-20,22H2,1-3H3,(H,35,40)(H,36,42)/t29-,30-/m1/s1.

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

4-[4-[[(3R)-1-butyl-3-[(R)-cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxy-N-methylbenzamide has a molecular weight of 606.76 g/mol, XLogP of 3.86, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3R)-1-butyl-3-[(R)-cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 69495159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).