(7S)-7-benzyl-1'-[[2-(propylamino)pyrimidin-5-yl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione

C29H39N9O2 — CID 131923177

About (7S)-7-benzyl-1'-[[2-(propylamino)pyrimidin-5-yl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione

(7S)-7-benzyl-1'-[[2-(propylamino)pyrimidin-5-yl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (PubChem CID 131923177) has the molecular formula C29H39N9O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is (7S)-7-benzyl-1'-[[2-(propylamino)pyrimidin-5-yl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione.

Molecular Properties

• Compound Name: (7S)-7-benzyl-1'-[[2-(propylamino)pyrimidin-5-yl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• PubChem CID: 131923177
• Molecular Formula: C29H39N9O2
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.32
• IUPAC Name: (7S)-7-benzyl-1'-[[2-(propylamino)pyrimidin-5-yl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• SMILES: CCCNc1ncc(CN2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)cn1
• InChI: InChI=1S/C29H39N9O2/c1-2-11-31-28-32-18-23(19-33-28)20-37-14-9-29(10-15-37)17-24-21-38(36-35-24)13-6-12-30-26(39)25(34-27(29)40)16-22-7-4-3-5-8-22/h3-5,7-8,18-19,21,25H,2,6,9-17,20H2,1H3,(H,30,39)(H,34,40)(H,31,32,33)/t25-/m0/s1
• InChIKey: NAGPHIQOWMRADC-VWLOTQADSA-N
• XLogP: 1.96
• TPSA: 129.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-1'-[[2-(propylamino)pyrimidin-5-yl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?

The IUPAC name of (7S)-7-benzyl-1'-[[2-(propylamino)pyrimidin-5-yl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (CID 131923177) is (7S)-7-benzyl-1'-[[2-(propylamino)pyrimidin-5-yl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione.

What is the SMILES notation for (7S)-7-benzyl-1'-[[2-(propylamino)pyrimidin-5-yl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?

The canonical SMILES for (7S)-7-benzyl-1'-[[2-(propylamino)pyrimidin-5-yl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is CCCNc1ncc(CN2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)cn1.

What is the InChIKey of (7S)-7-benzyl-1'-[[2-(propylamino)pyrimidin-5-yl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?

The InChIKey is NAGPHIQOWMRADC-VWLOTQADSA-N. The full InChI is InChI=1S/C29H39N9O2/c1-2-11-31-28-32-18-23(19-33-28)20-37-14-9-29(10-15-37)17-24-21-38(36-35-24)13-6-12-30-26(39)25(34-27(29)40)16-22-7-4-3-5-8-22/h3-5,7-8,18-19,21,25H,2,6,9-17,20H2,1H3,(H,30,39)(H,34,40)(H,31,32,33)/t25-/m0/s1.

What are the key properties of (7S)-7-benzyl-1'-[[2-(propylamino)pyrimidin-5-yl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?

(7S)-7-benzyl-1'-[[2-(propylamino)pyrimidin-5-yl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione has a molecular weight of 545.69 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-benzyl-1'-[[2-(propylamino)pyrimidin-5-yl]methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is sourced from PubChem (CID 131923177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).