[(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone

C47H37Cl2N9O5 — CID 59237009

IUPAC[(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone
SMILESCOc1cccc2c(C(=O)N3CCC[C@H]3c3nc4ccc(-c5cnc(-c6ccc7nc([C@@H]8CCCN8C(=O)c8nc(Cl)cc9c(OC)cccc89)[nH]c7c6)o5)cc4[nH]3)nc(Cl)cc12
InChIInChI=1S/C47H37Cl2N9O5/c1-61-36-11-3-7-26-28(36)21-39(48)55-41(26)46(59)57-17-5-9-34(57)43-51-30-15-13-24(19-32(30)53-43)38-23-50-45(63-38)25-14-16-31-33(20-25)54-44(52-31)35-10-6-18-58(35)47(60)42-27-8-4-12-37(62-2)29(27)22-40(49)56-42/h3-4,7-8,11-16,19-23,34-35H,5-6,9-10,17-18H2,1-2H3,(H,51,53)(H,52,54)/t34-,35-/m0/s1
InChIKeyCWRPQOFLXQUCRU-PXLJZGITSA-N
MW878.78 g/mol
LogP10.14
Rot. Bonds8

About [(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone

[(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone (PubChem CID 59237009) has the molecular formula C47H37Cl2N9O5 and a molecular weight of 878.78 g/mol. Its IUPAC name is [(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone
PubChem CID59237009
Molecular FormulaC47H37Cl2N9O5
Molecular Weight878.78 g/mol
Exact Mass877.23
IUPAC Name[(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone
SMILESCOc1cccc2c(C(=O)N3CCC[C@H]3c3nc4ccc(-c5cnc(-c6ccc7nc([C@@H]8CCCN8C(=O)c8nc(Cl)cc9c(OC)cccc89)[nH]c7c6)o5)cc4[nH]3)nc(Cl)cc12
InChIInChI=1S/C47H37Cl2N9O5/c1-61-36-11-3-7-26-28(36)21-39(48)55-41(26)46(59)57-17-5-9-34(57)43-51-30-15-13-24(19-32(30)53-43)38-23-50-45(63-38)25-14-16-31-33(20-25)54-44(52-31)35-10-6-18-58(35)47(60)42-27-8-4-12-37(62-2)29(27)22-40(49)56-42/h3-4,7-8,11-16,19-23,34-35H,5-6,9-10,17-18H2,1-2H3,(H,51,53)(H,52,54)/t34-,35-/m0/s1
InChIKeyCWRPQOFLXQUCRU-PXLJZGITSA-N
XLogP10.14
TPSA168.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.78
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone?
The IUPAC name of [(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone (CID 59237009) is [(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone.
What is the SMILES notation for [(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone?
The canonical SMILES for [(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone is COc1cccc2c(C(=O)N3CCC[C@H]3c3nc4ccc(-c5cnc(-c6ccc7nc([C@@H]8CCCN8C(=O)c8nc(Cl)cc9c(OC)cccc89)[nH]c7c6)o5)cc4[nH]3)nc(Cl)cc12.
What is the InChIKey of [(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone?
The InChIKey is CWRPQOFLXQUCRU-PXLJZGITSA-N. The full InChI is InChI=1S/C47H37Cl2N9O5/c1-61-36-11-3-7-26-28(36)21-39(48)55-41(26)46(59)57-17-5-9-34(57)43-51-30-15-13-24(19-32(30)53-43)38-23-50-45(63-38)25-14-16-31-33(20-25)54-44(52-31)35-10-6-18-58(35)47(60)42-27-8-4-12-37(62-2)29(27)22-40(49)56-42/h3-4,7-8,11-16,19-23,34-35H,5-6,9-10,17-18H2,1-2H3,(H,51,53)(H,52,54)/t34-,35-/m0/s1.
What are the key properties of [(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone?
[(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone has a molecular weight of 878.78 g/mol, XLogP of 10.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone is sourced from PubChem (CID 59237009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).