benzyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]acetate;benzyl 2-[(3S,4S)-4-hydroxypiperidin-3-yl]acetate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;hydrochloride

C68H73ClN10O9 — CID 158211663

About benzyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]acetate;benzyl 2-[(3S,4S)-4-hydroxypiperidin-3-yl]acetate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;hydrochloride

benzyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]acetate;benzyl 2-[(3S,4S)-4-hydroxypiperidin-3-yl]acetate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;hydrochloride (PubChem CID 158211663) has the molecular formula C68H73ClN10O9 and a molecular weight of 1209.85 g/mol. Its IUPAC name is benzyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]acetate;benzyl 2-[(3S,4S)-4-hydroxypiperidin-3-yl]acetate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: benzyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]acetate;benzyl 2-[(3S,4S)-4-hydroxypiperidin-3-yl]acetate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;hydrochloride
• PubChem CID: 158211663
• Molecular Formula: C68H73ClN10O9
• Molecular Weight: 1209.85 g/mol
• Exact Mass: 1208.53
• IUPAC Name: benzyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]acetate;benzyl 2-[(3S,4S)-4-hydroxypiperidin-3-yl]acetate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;hydrochloride
• SMILES: Cl.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC[C@H](O)[C@@H](CC(=O)OCc4ccccc4)C3)ccc21.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)O)ccc21.O=C(C[C@H]1CNCC[C@@H]1O)OCc1ccccc1
• InChI: InChI=1S/C34H35N5O4.C20H18N4O2.C14H19NO3.ClH/c1-37-28-12-11-25(16-27(28)36-33(37)29-17-24-8-5-14-35-32(24)39(29)19-22-9-10-22)34(42)38-15-13-30(40)26(20-38)18-31(41)43-21-23-6-3-2-4-7-23;1-23-16-7-6-14(20(25)26)9-15(16)22-19(23)17-10-13-3-2-8-21-18(13)24(17)11-12-4-5-12;16-13-6-7-15-9-12(13)8-14(17)18-10-11-4-2-1-3-5-11;/h2-8,11-12,14,16-17,22,26,30,40H,9-10,13,15,18-21H2,1H3;2-3,6-10,12H,4-5,11H2,1H3,(H,25,26);1-5,12-13,15-16H,6-10H2;1H/t26-,30-;;12-,13-;/m0.0./s1
• InChIKey: RSBOZWIAJWUFQM-JIZWAIMCSA-N
• XLogP: 10.17
• TPSA: 233.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.85
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]acetate;benzyl 2-[(3S,4S)-4-hydroxypiperidin-3-yl]acetate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;hydrochloride?

The IUPAC name of benzyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]acetate;benzyl 2-[(3S,4S)-4-hydroxypiperidin-3-yl]acetate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;hydrochloride (CID 158211663) is benzyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]acetate;benzyl 2-[(3S,4S)-4-hydroxypiperidin-3-yl]acetate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;hydrochloride.

What is the SMILES notation for benzyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]acetate;benzyl 2-[(3S,4S)-4-hydroxypiperidin-3-yl]acetate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;hydrochloride?

The canonical SMILES for benzyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]acetate;benzyl 2-[(3S,4S)-4-hydroxypiperidin-3-yl]acetate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;hydrochloride is Cl.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC[C@H](O)[C@@H](CC(=O)OCc4ccccc4)C3)ccc21.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)O)ccc21.O=C(C[C@H]1CNCC[C@@H]1O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]acetate;benzyl 2-[(3S,4S)-4-hydroxypiperidin-3-yl]acetate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;hydrochloride?

The InChIKey is RSBOZWIAJWUFQM-JIZWAIMCSA-N. The full InChI is InChI=1S/C34H35N5O4.C20H18N4O2.C14H19NO3.ClH/c1-37-28-12-11-25(16-27(28)36-33(37)29-17-24-8-5-14-35-32(24)39(29)19-22-9-10-22)34(42)38-15-13-30(40)26(20-38)18-31(41)43-21-23-6-3-2-4-7-23;1-23-16-7-6-14(20(25)26)9-15(16)22-19(23)17-10-13-3-2-8-21-18(13)24(17)11-12-4-5-12;16-13-6-7-15-9-12(13)8-14(17)18-10-11-4-2-1-3-5-11;/h2-8,11-12,14,16-17,22,26,30,40H,9-10,13,15,18-21H2,1H3;2-3,6-10,12H,4-5,11H2,1H3,(H,25,26);1-5,12-13,15-16H,6-10H2;1H/t26-,30-;;12-,13-;/m0.0./s1.

What are the key properties of benzyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]acetate;benzyl 2-[(3S,4S)-4-hydroxypiperidin-3-yl]acetate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;hydrochloride?

benzyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]acetate;benzyl 2-[(3S,4S)-4-hydroxypiperidin-3-yl]acetate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;hydrochloride has a molecular weight of 1209.85 g/mol, XLogP of 10.17, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]acetate;benzyl 2-[(3S,4S)-4-hydroxypiperidin-3-yl]acetate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 158211663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).