tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate

C29H30Cl2N6O2 — CID 156805976

About tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate

tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate (PubChem CID 156805976) has the molecular formula C29H30Cl2N6O2 and a molecular weight of 565.51 g/mol. Its IUPAC name is tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate
• PubChem CID: 156805976
• Molecular Formula: C29H30Cl2N6O2
• Molecular Weight: 565.51 g/mol
• Exact Mass: 564.18
• IUPAC Name: tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate
• SMILES: Cc1nc(N2CCC3(CC2)c2ncccc2C[C@H]3NC(=O)OC(C)(C)C)nc(C#N)c1-c1cccc(Cl)c1Cl
• InChI: InChI=1S/C29H30Cl2N6O2/c1-17-23(19-8-5-9-20(30)24(19)31)21(16-32)35-26(34-17)37-13-10-29(11-14-37)22(36-27(38)39-28(2,3)4)15-18-7-6-12-33-25(18)29/h5-9,12,22H,10-11,13-15H2,1-4H3,(H,36,38)/t22-/m1/s1
• InChIKey: NECYGSFPRJMZOD-JOCHJYFZSA-N
• XLogP: 6.01
• TPSA: 104.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate (CID 156805976) is tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate is Cc1nc(N2CCC3(CC2)c2ncccc2C[C@H]3NC(=O)OC(C)(C)C)nc(C#N)c1-c1cccc(Cl)c1Cl.

What is the InChIKey of tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate?

The InChIKey is NECYGSFPRJMZOD-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H30Cl2N6O2/c1-17-23(19-8-5-9-20(30)24(19)31)21(16-32)35-26(34-17)37-13-10-29(11-14-37)22(36-27(38)39-28(2,3)4)15-18-7-6-12-33-25(18)29/h5-9,12,22H,10-11,13-15H2,1-4H3,(H,36,38)/t22-/m1/s1.

What are the key properties of tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate?

tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate has a molecular weight of 565.51 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate is sourced from PubChem (CID 156805976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).