4-[4-[[(3S)-1-butyl-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide

C33H39N5O4 — CID 58635493

About 4-[4-[[(3S)-1-butyl-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide

4-[4-[[(3S)-1-butyl-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide (PubChem CID 58635493) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is 4-[4-[[(3S)-1-butyl-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[(3S)-1-butyl-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide
• PubChem CID: 58635493
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: 4-[4-[[(3S)-1-butyl-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide
• SMILES: CCCCN1C(=O)[C@H](Cc2cccnc2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2
• InChI: InChI=1S/C33H39N5O4/c1-3-4-18-38-31(40)29(21-25-6-5-17-35-22-25)36-32(41)33(38)15-19-37(20-16-33)23-24-7-11-27(12-8-24)42-28-13-9-26(10-14-28)30(39)34-2/h5-14,17,22,29H,3-4,15-16,18-21,23H2,1-2H3,(H,34,39)(H,36,41)/t29-/m0/s1
• InChIKey: GURGJBGLKSILRK-LJAQVGFWSA-N
• XLogP: 3.94
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[(3S)-1-butyl-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide (CID 58635493) is 4-[4-[[(3S)-1-butyl-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide.

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

The canonical SMILES for 4-[4-[[(3S)-1-butyl-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide is CCCCN1C(=O)[C@H](Cc2cccnc2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.

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

The InChIKey is GURGJBGLKSILRK-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-3-4-18-38-31(40)29(21-25-6-5-17-35-22-25)36-32(41)33(38)15-19-37(20-16-33)23-24-7-11-27(12-8-24)42-28-13-9-26(10-14-28)30(39)34-2/h5-14,17,22,29H,3-4,15-16,18-21,23H2,1-2H3,(H,34,39)(H,36,41)/t29-/m0/s1.

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

4-[4-[[(3S)-1-butyl-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide has a molecular weight of 569.71 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3S)-1-butyl-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide is sourced from PubChem (CID 58635493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).