[(3R)-1-[2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

C25H28N6O4 — CID 155433399

About [(3R)-1-[2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

[(3R)-1-[2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (PubChem CID 155433399) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is [(3R)-1-[2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-[2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
• PubChem CID: 155433399
• Molecular Formula: C25H28N6O4
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.22
• IUPAC Name: [(3R)-1-[2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
• SMILES: CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](NC(=O)O)C4)cc(OC)c3n2C)cc2ncccc21
• InChI: InChI=1S/C25H28N6O4/c1-4-31-19-8-5-9-26-17(19)13-20(31)23-28-18-11-15(12-21(35-3)22(18)29(23)2)24(32)30-10-6-7-16(14-30)27-25(33)34/h5,8-9,11-13,16,27H,4,6-7,10,14H2,1-3H3,(H,33,34)/t16-/m1/s1
• InChIKey: USASCAHFLYWBBA-MRXNPFEDSA-N
• XLogP: 3.49
• TPSA: 114.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The IUPAC name of [(3R)-1-[2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (CID 155433399) is [(3R)-1-[2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

What is the SMILES notation for [(3R)-1-[2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The canonical SMILES for [(3R)-1-[2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](NC(=O)O)C4)cc(OC)c3n2C)cc2ncccc21.

What is the InChIKey of [(3R)-1-[2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The InChIKey is USASCAHFLYWBBA-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-4-31-19-8-5-9-26-17(19)13-20(31)23-28-18-11-15(12-21(35-3)22(18)29(23)2)24(32)30-10-6-7-16(14-30)27-25(33)34/h5,8-9,11-13,16,27H,4,6-7,10,14H2,1-3H3,(H,33,34)/t16-/m1/s1.

What are the key properties of [(3R)-1-[2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

[(3R)-1-[2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid has a molecular weight of 476.54 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 155433399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).