tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate

C47H44Cl2N4O7 — CID 67250762

About tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate

tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate (PubChem CID 67250762) has the molecular formula C47H44Cl2N4O7 and a molecular weight of 847.80 g/mol. Its IUPAC name is tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate
• PubChem CID: 67250762
• Molecular Formula: C47H44Cl2N4O7
• Molecular Weight: 847.80 g/mol
• Exact Mass: 846.26
• IUPAC Name: tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CN3
• InChI: InChI=1S/C47H44Cl2N4O7/c1-47(2,3)60-46(56)53-26-35-23-42-39(51-25-43(59-42)33-14-16-36(17-15-33)58-27-30-9-18-37(48)38(49)19-30)21-34(35)22-41(53)44(54)52-40(45(55)57-4)20-28-5-10-31(11-6-28)32-12-7-29(24-50)8-13-32/h5-19,21,23,40-41,43,51H,20,22,25-27H2,1-4H3,(H,52,54)/t40-,41?,43+/m0/s1
• InChIKey: QHUVTWQYVYYCIH-UITVWODBSA-N
• XLogP: 9.22
• TPSA: 139.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.80
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate?

The IUPAC name of tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate (CID 67250762) is tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate.

What is the SMILES notation for tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate?

The canonical SMILES for tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate is COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CN3.

What is the InChIKey of tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate?

The InChIKey is QHUVTWQYVYYCIH-UITVWODBSA-N. The full InChI is InChI=1S/C47H44Cl2N4O7/c1-47(2,3)60-46(56)53-26-35-23-42-39(51-25-43(59-42)33-14-16-36(17-15-33)58-27-30-9-18-37(48)38(49)19-30)21-34(35)22-41(53)44(54)52-40(45(55)57-4)20-28-5-10-31(11-6-28)32-12-7-29(24-50)8-13-32/h5-19,21,23,40-41,43,51H,20,22,25-27H2,1-4H3,(H,52,54)/t40-,41?,43+/m0/s1.

What are the key properties of tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate?

tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate has a molecular weight of 847.80 g/mol, XLogP of 9.22, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate is sourced from PubChem (CID 67250762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).