tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

C29H31N5O5 — CID 163280119

About tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 163280119) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• PubChem CID: 163280119
• Molecular Formula: C29H31N5O5
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.23
• IUPAC Name: tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H]1COc1cnccc1-c1[nH]c2c(c1Nc1cccc3ccoc13)C(=O)NCC2
• InChI: InChI=1S/C29H31N5O5/c1-29(2,3)39-28(36)34-13-9-18(34)16-38-22-15-30-11-7-19(22)24-25(23-20(32-24)8-12-31-27(23)35)33-21-6-4-5-17-10-14-37-26(17)21/h4-7,10-11,14-15,18,32-33H,8-9,12-13,16H2,1-3H3,(H,31,35)/t18-/m1/s1
• InChIKey: CZRSBMVLEJVWJA-GOSISDBHSA-N
• XLogP: 5.24
• TPSA: 121.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 163280119) is tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]1COc1cnccc1-c1[nH]c2c(c1Nc1cccc3ccoc13)C(=O)NCC2.

What is the InChIKey of tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The InChIKey is CZRSBMVLEJVWJA-GOSISDBHSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-29(2,3)39-28(36)34-13-9-18(34)16-38-22-15-30-11-7-19(22)24-25(23-20(32-24)8-12-31-27(23)35)33-21-6-4-5-17-10-14-37-26(17)21/h4-7,10-11,14-15,18,32-33H,8-9,12-13,16H2,1-3H3,(H,31,35)/t18-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 529.60 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[4-[3-(1-benzofuran-7-ylamino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 163280119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).