3-[(3-amino-3,4-dihydro-2H-chromen-5-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;bis(3-[(8-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol);3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol

C90H104N12O14 — CID 159982023

About 3-[(3-amino-3,4-dihydro-2H-chromen-5-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;bis(3-[(8-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol);3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol

3-[(3-amino-3,4-dihydro-2H-chromen-5-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;bis(3-[(8-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol);3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol (PubChem CID 159982023) has the molecular formula C90H104N12O14 and a molecular weight of 1577.89 g/mol. Its IUPAC name is 3-[(3-amino-3,4-dihydro-2H-chromen-5-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;bis(3-[(8-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol);3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 3-[(3-amino-3,4-dihydro-2H-chromen-5-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;bis(3-[(8-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol);3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol
• PubChem CID: 159982023
• Molecular Formula: C90H104N12O14
• Molecular Weight: 1577.89 g/mol
• Exact Mass: 1576.78
• IUPAC Name: 3-[(3-amino-3,4-dihydro-2H-chromen-5-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;bis(3-[(8-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol);3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol
• SMILES: Cc1ccnc2c1ccn2C1CC(Oc2cccc3c2C(N)CCC3)C(O)C1O.Cc1ccnc2c1ccn2C1CC(Oc2cccc3c2C(N)CCC3)C(O)C1O.Cc1ccnc2c1ccn2C1CC(Oc2cccc3c2CC(N)CO3)C(O)C1O.Cc1ccnc2c1ccn2C1CC(Oc2cccc3c2CNCCO3)C(O)C1O
• InChI: InChI=1S/2C23H27N3O3.2C22H25N3O4/c2*1-13-8-10-25-23-15(13)9-11-26(23)17-12-19(22(28)21(17)27)29-18-7-3-5-14-4-2-6-16(24)20(14)18;1-13-5-7-24-22-14(13)6-9-25(22)16-11-19(21(27)20(16)26)29-18-4-2-3-17-15(18)12-23-8-10-28-17;1-12-5-7-24-22-14(12)6-8-25(22)16-10-19(21(27)20(16)26)29-18-4-2-3-17-15(18)9-13(23)11-28-17/h2*3,5,7-11,16-17,19,21-22,27-28H,2,4,6,12,24H2,1H3;2-7,9,16,19-21,23,26-27H,8,10-12H2,1H3;2-8,13,16,19-21,26-27H,9-11,23H2,1H3
• InChIKey: OFWUTWGHDUXCIK-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 378.59 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1577.89
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-3,4-dihydro-2H-chromen-5-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;bis(3-[(8-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol);3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol?

The IUPAC name of 3-[(3-amino-3,4-dihydro-2H-chromen-5-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;bis(3-[(8-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol);3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol (CID 159982023) is 3-[(3-amino-3,4-dihydro-2H-chromen-5-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;bis(3-[(8-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol);3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol.

What is the SMILES notation for 3-[(3-amino-3,4-dihydro-2H-chromen-5-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;bis(3-[(8-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol);3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol?

The canonical SMILES for 3-[(3-amino-3,4-dihydro-2H-chromen-5-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;bis(3-[(8-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol);3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol is Cc1ccnc2c1ccn2C1CC(Oc2cccc3c2C(N)CCC3)C(O)C1O.Cc1ccnc2c1ccn2C1CC(Oc2cccc3c2C(N)CCC3)C(O)C1O.Cc1ccnc2c1ccn2C1CC(Oc2cccc3c2CC(N)CO3)C(O)C1O.Cc1ccnc2c1ccn2C1CC(Oc2cccc3c2CNCCO3)C(O)C1O.

What is the InChIKey of 3-[(3-amino-3,4-dihydro-2H-chromen-5-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;bis(3-[(8-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol);3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol?

The InChIKey is OFWUTWGHDUXCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H27N3O3.2C22H25N3O4/c2*1-13-8-10-25-23-15(13)9-11-26(23)17-12-19(22(28)21(17)27)29-18-7-3-5-14-4-2-6-16(24)20(14)18;1-13-5-7-24-22-14(13)6-9-25(22)16-11-19(21(27)20(16)26)29-18-4-2-3-17-15(18)12-23-8-10-28-17;1-12-5-7-24-22-14(12)6-8-25(22)16-10-19(21(27)20(16)26)29-18-4-2-3-17-15(18)9-13(23)11-28-17/h2*3,5,7-11,16-17,19,21-22,27-28H,2,4,6,12,24H2,1H3;2-7,9,16,19-21,23,26-27H,8,10-12H2,1H3;2-8,13,16,19-21,26-27H,9-11,23H2,1H3.

What are the key properties of 3-[(3-amino-3,4-dihydro-2H-chromen-5-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;bis(3-[(8-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol);3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol?

3-[(3-amino-3,4-dihydro-2H-chromen-5-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;bis(3-[(8-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol);3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol has a molecular weight of 1577.89 g/mol, XLogP of 9.25, 12 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-amino-3,4-dihydro-2H-chromen-5-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;bis(3-[(8-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol);3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol is sourced from PubChem (CID 159982023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).