tert-butyl 4-[4-[[(1R,3S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-1-carboxylate

C31H43N5O4 — CID 172896071

About tert-butyl 4-[4-[[(1R,3S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[(1R,3S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-1-carboxylate (PubChem CID 172896071) has the molecular formula C31H43N5O4 and a molecular weight of 549.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(1R,3S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[(1R,3S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 172896071
• Molecular Formula: C31H43N5O4
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.33
• IUPAC Name: tert-butyl 4-[4-[[(1R,3S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-1-carboxylate
• SMILES: Cc1cc(C)c(CNC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2Cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(=O)[nH]1
• InChI: InChI=1S/C31H43N5O4/c1-20-16-21(2)33-28(37)26(20)18-32-29(38)27-23-8-11-25(17-23)36(27)19-22-6-9-24(10-7-22)34-12-14-35(15-13-34)30(39)40-31(3,4)5/h6-7,9-10,16,23,25,27H,8,11-15,17-19H2,1-5H3,(H,32,38)(H,33,37)/t23-,25+,27-/m0/s1
• InChIKey: YKDFDXDYSMFQOM-RELGLDOUSA-N
• XLogP: 3.72
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(1R,3S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[(1R,3S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-1-carboxylate (CID 172896071) is tert-butyl 4-[4-[[(1R,3S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[(1R,3S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[(1R,3S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-1-carboxylate is Cc1cc(C)c(CNC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2Cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(=O)[nH]1.

What is the InChIKey of tert-butyl 4-[4-[[(1R,3S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-1-carboxylate?

The InChIKey is YKDFDXDYSMFQOM-RELGLDOUSA-N. The full InChI is InChI=1S/C31H43N5O4/c1-20-16-21(2)33-28(37)26(20)18-32-29(38)27-23-8-11-25(17-23)36(27)19-22-6-9-24(10-7-22)34-12-14-35(15-13-34)30(39)40-31(3,4)5/h6-7,9-10,16,23,25,27H,8,11-15,17-19H2,1-5H3,(H,32,38)(H,33,37)/t23-,25+,27-/m0/s1.

What are the key properties of tert-butyl 4-[4-[[(1R,3S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[(1R,3S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 549.72 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[(1R,3S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 172896071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).