1-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid

C35H42N8O5 — CID 164555824

About 1-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 164555824) has the molecular formula C35H42N8O5 and a molecular weight of 654.77 g/mol. Its IUPAC name is 1-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 164555824
• Molecular Formula: C35H42N8O5
• Molecular Weight: 654.77 g/mol
• Exact Mass: 654.33
• IUPAC Name: 1-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N5CCC(C(=O)O)C5)nc4n3CC3CC3)c(C)n12
• InChI: InChI=1S/C35H42N8O5/c1-18(37-35(47)40-11-10-22(17-40)34(45)46)26-8-6-21-12-28(41(32(21)38-26)16-20-4-5-20)31-19(2)42-29(39-31)13-23(14-30(42)48-3)33(44)43-24-7-9-27(43)25(36)15-24/h6,8,12-14,18,20,22,24-25,27H,4-5,7,9-11,15-17,36H2,1-3H3,(H,37,47)(H,45,46)/t18-,22?,24+,25-,27-/m1/s1
• InChIKey: SYXPGFDXDCMCGV-AUMSTIJJSA-N
• XLogP: 3.96
• TPSA: 160.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.77
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 164555824) is 1-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N5CCC(C(=O)O)C5)nc4n3CC3CC3)c(C)n12.

What is the InChIKey of 1-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?

The InChIKey is SYXPGFDXDCMCGV-AUMSTIJJSA-N. The full InChI is InChI=1S/C35H42N8O5/c1-18(37-35(47)40-11-10-22(17-40)34(45)46)26-8-6-21-12-28(41(32(21)38-26)16-20-4-5-20)31-19(2)42-29(39-31)13-23(14-30(42)48-3)33(44)43-24-7-9-27(43)25(36)15-24/h6,8,12-14,18,20,22,24-25,27H,4-5,7,9-11,15-17,36H2,1-3H3,(H,37,47)(H,45,46)/t18-,22?,24+,25-,27-/m1/s1.

What are the key properties of 1-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?

1-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 654.77 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164555824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).