4-[(2S,5R)-2,5-dimethyl-4-[1-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

C29H35N7O2 — CID 156628083

About 4-[(2S,5R)-2,5-dimethyl-4-[1-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

4-[(2S,5R)-2,5-dimethyl-4-[1-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (PubChem CID 156628083) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 4-[(2S,5R)-2,5-dimethyl-4-[1-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-2,5-dimethyl-4-[1-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• PubChem CID: 156628083
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: 4-[(2S,5R)-2,5-dimethyl-4-[1-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(C)c3ccc(CN4C[C@@H]5C[C@H]4CO5)cc3)C[C@@H]1C)nc(=O)n2C
• InChI: InChI=1S/C29H35N7O2/c1-18-14-36(28-27-25(33(5)29(37)32-28)10-11-26(30-4)31-27)19(2)13-35(18)20(3)22-8-6-21(7-9-22)15-34-16-24-12-23(34)17-38-24/h6-11,18-20,23-24H,12-17H2,1-3,5H3/t18-,19+,20?,23+,24+/m1/s1
• InChIKey: FSVMIHQDCXGRPQ-LRSLHBJVSA-N
• XLogP: 3.51
• TPSA: 71.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-2,5-dimethyl-4-[1-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The IUPAC name of 4-[(2S,5R)-2,5-dimethyl-4-[1-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (CID 156628083) is 4-[(2S,5R)-2,5-dimethyl-4-[1-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

What is the SMILES notation for 4-[(2S,5R)-2,5-dimethyl-4-[1-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The canonical SMILES for 4-[(2S,5R)-2,5-dimethyl-4-[1-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(C)c3ccc(CN4C[C@@H]5C[C@H]4CO5)cc3)C[C@@H]1C)nc(=O)n2C.

What is the InChIKey of 4-[(2S,5R)-2,5-dimethyl-4-[1-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The InChIKey is FSVMIHQDCXGRPQ-LRSLHBJVSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-18-14-36(28-27-25(33(5)29(37)32-28)10-11-26(30-4)31-27)19(2)13-35(18)20(3)22-8-6-21(7-9-22)15-34-16-24-12-23(34)17-38-24/h6-11,18-20,23-24H,12-17H2,1-3,5H3/t18-,19+,20?,23+,24+/m1/s1.

What are the key properties of 4-[(2S,5R)-2,5-dimethyl-4-[1-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

4-[(2S,5R)-2,5-dimethyl-4-[1-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one has a molecular weight of 513.65 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-2,5-dimethyl-4-[1-[4-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 156628083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).