trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate

C23H22N6O6 — CID 59461599

About trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate

trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate (PubChem CID 59461599) has the molecular formula C23H22N6O6 and a molecular weight of 478.47 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate
• PubChem CID: 59461599
• Molecular Formula: C23H22N6O6
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.16
• IUPAC Name: trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate
• SMILES: COC(=O)[C@@H]1CC[C@H]1C(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12
• InChI: InChI=1S/C23H22N6O6/c1-34-23(33)13-4-3-12(13)21(31)29-15-8-24-19-18(15)26-10-27-20(19)22(32)25-7-11-2-5-16-14(6-11)28-17(30)9-35-16/h2,5-6,8,10,12-13,24H,3-4,7,9H2,1H3,(H,25,32)(H,28,30)(H,29,31)/t12-,13-/m1/s1
• InChIKey: NNQZFIWPKNDIDO-CHWSQXEVSA-N
• XLogP: 1.36
• TPSA: 164.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate?

The IUPAC name of trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate (CID 59461599) is trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate.

What is the SMILES notation for trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate?

The canonical SMILES for trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate is COC(=O)[C@@H]1CC[C@H]1C(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.

What is the InChIKey of trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate?

The InChIKey is NNQZFIWPKNDIDO-CHWSQXEVSA-N. The full InChI is InChI=1S/C23H22N6O6/c1-34-23(33)13-4-3-12(13)21(31)29-15-8-24-19-18(15)26-10-27-20(19)22(32)25-7-11-2-5-16-14(6-11)28-17(30)9-35-16/h2,5-6,8,10,12-13,24H,3-4,7,9H2,1H3,(H,25,32)(H,28,30)(H,29,31)/t12-,13-/m1/s1.

What are the key properties of trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate?

trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate has a molecular weight of 478.47 g/mol, XLogP of 1.36, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 59461599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).