tert-butyl 4-[5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2S)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

C95H86Cl3N15O8 — CID 160897036

About tert-butyl 4-[5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2S)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

tert-butyl 4-[5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2S)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (PubChem CID 160897036) has the molecular formula C95H86Cl3N15O8 and a molecular weight of 1672.19 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2S)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: tert-butyl 4-[5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2S)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
• PubChem CID: 160897036
• Molecular Formula: C95H86Cl3N15O8
• Molecular Weight: 1672.19 g/mol
• Exact Mass: 1669.58
• IUPAC Name: tert-butyl 4-[5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2S)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]c(Cc6cc7ccccc7cn6)cc45)c3O2)CC1.O=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]c(Cc5cc6ccccc6cn5)cc34)c2O1)N1CCNCC1.O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]c(Cc5cc6ccccc6cn5)cc34)c2O1)N1CCNCC1
• InChI: InChI=1S/C35H34ClN5O4.2C30H26ClN5O2/c1-35(2,3)45-34(43)41-12-10-40(11-13-41)33(42)30-16-23-14-24(36)17-28(31(23)44-30)27-8-9-37-32-29(27)19-26(39-32)18-25-15-21-6-4-5-7-22(21)20-38-25;2*31-21-11-20-13-27(30(37)36-9-7-32-8-10-36)38-28(20)25(14-21)24-5-6-33-29-26(24)16-23(35-29)15-22-12-18-3-1-2-4-19(18)17-34-22/h4-9,14-15,17,19-20,30H,10-13,16,18H2,1-3H3,(H,37,39);2*1-6,11-12,14,16-17,27,32H,7-10,13,15H2,(H,33,35)/t;2*27-/m.10/s1
• InChIKey: SOZZQCSOXGCBIU-XAKJVTNRSA-N
• XLogP: 15.92
• TPSA: 266.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1672.19
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2S)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

The IUPAC name of tert-butyl 4-[5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2S)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (CID 160897036) is tert-butyl 4-[5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2S)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

What is the SMILES notation for tert-butyl 4-[5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2S)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

The canonical SMILES for tert-butyl 4-[5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2S)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]c(Cc6cc7ccccc7cn6)cc45)c3O2)CC1.O=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]c(Cc5cc6ccccc6cn5)cc34)c2O1)N1CCNCC1.O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]c(Cc5cc6ccccc6cn5)cc34)c2O1)N1CCNCC1.

What is the InChIKey of tert-butyl 4-[5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2S)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

The InChIKey is SOZZQCSOXGCBIU-XAKJVTNRSA-N. The full InChI is InChI=1S/C35H34ClN5O4.2C30H26ClN5O2/c1-35(2,3)45-34(43)41-12-10-40(11-13-41)33(42)30-16-23-14-24(36)17-28(31(23)44-30)27-8-9-37-32-29(27)19-26(39-32)18-25-15-21-6-4-5-7-22(21)20-38-25;2*31-21-11-20-13-27(30(37)36-9-7-32-8-10-36)38-28(20)25(14-21)24-5-6-33-29-26(24)16-23(35-29)15-22-12-18-3-1-2-4-19(18)17-34-22/h4-9,14-15,17,19-20,30H,10-13,16,18H2,1-3H3,(H,37,39);2*1-6,11-12,14,16-17,27,32H,7-10,13,15H2,(H,33,35)/t;2*27-/m.10/s1.

What are the key properties of tert-butyl 4-[5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2S)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?

tert-butyl 4-[5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2S)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 1672.19 g/mol, XLogP of 15.92, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2S)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[2-(isoquinolin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 160897036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).