tert-butyl 4-[2-[(10R)-4-(3-chloro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate

C29H35ClN8O3 — CID 166459982

About tert-butyl 4-[2-[(10R)-4-(3-chloro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[(10R)-4-(3-chloro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 166459982) has the molecular formula C29H35ClN8O3 and a molecular weight of 579.11 g/mol. Its IUPAC name is tert-butyl 4-[2-[(10R)-4-(3-chloro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(10R)-4-(3-chloro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 166459982
• Molecular Formula: C29H35ClN8O3
• Molecular Weight: 579.11 g/mol
• Exact Mass: 578.25
• IUPAC Name: tert-butyl 4-[2-[(10R)-4-(3-chloro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cnc(N3CCN4c5cc(-c6cccc(Cl)c6O)nnc5NC[C@@H]4C3)nc2)CC1
• InChI: InChI=1S/C29H35ClN8O3/c1-29(2,3)41-28(40)36-9-7-18(8-10-36)19-14-32-27(33-15-19)37-11-12-38-20(17-37)16-31-26-24(38)13-23(34-35-26)21-5-4-6-22(30)25(21)39/h4-6,13-15,18,20,39H,7-12,16-17H2,1-3H3,(H,31,35)/t20-/m1/s1
• InChIKey: ZIFAJGLZFHBUGH-HXUWFJFHSA-N
• XLogP: 4.53
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.11
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(10R)-4-(3-chloro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[(10R)-4-(3-chloro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate (CID 166459982) is tert-butyl 4-[2-[(10R)-4-(3-chloro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[(10R)-4-(3-chloro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[(10R)-4-(3-chloro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc(N3CCN4c5cc(-c6cccc(Cl)c6O)nnc5NC[C@@H]4C3)nc2)CC1.

What is the InChIKey of tert-butyl 4-[2-[(10R)-4-(3-chloro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is ZIFAJGLZFHBUGH-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H35ClN8O3/c1-29(2,3)41-28(40)36-9-7-18(8-10-36)19-14-32-27(33-15-19)37-11-12-38-20(17-37)16-31-26-24(38)13-23(34-35-26)21-5-4-6-22(30)25(21)39/h4-6,13-15,18,20,39H,7-12,16-17H2,1-3H3,(H,31,35)/t20-/m1/s1.

What are the key properties of tert-butyl 4-[2-[(10R)-4-(3-chloro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[2-[(10R)-4-(3-chloro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 579.11 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(10R)-4-(3-chloro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166459982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).