(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide

C47H38Cl2FN8O6+ — CID 87364744

IUPAC(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide
SMILESCOc1cccc2c(C(=O)N3CCC[C@H]3c3nc4ccc(-c5cnc(-c6ccc([N+]7(C(=O)c8nc(Cl)cc9c(OC)cccc89)CCC[C@H]7C(N)=O)c(F)c6)o5)cc4[nH]3)nc(Cl)cc12
InChIInChI=1S/C47H37Cl2FN8O6/c1-62-36-11-3-7-26-28(36)21-39(48)55-41(26)46(60)57-17-5-9-33(57)44-53-31-15-13-24(20-32(31)54-44)38-23-52-45(64-38)25-14-16-34(30(50)19-25)58(18-6-10-35(58)43(51)59)47(61)42-27-8-4-12-37(63-2)29(27)22-40(49)56-42/h3-4,7-8,11-16,19-23,33,35H,5-6,9-10,17-18H2,1-2H3,(H2-,51,53,54,59)/p+1/t33-,35-,58?/m0/s1
InChIKeyACIKDHXJVNBPIF-WFDMETSLSA-O
MW900.77 g/mol
LogP9.22
Rot. Bonds9

About (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide

(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide (PubChem CID 87364744) has the molecular formula C47H38Cl2FN8O6+ and a molecular weight of 900.77 g/mol. Its IUPAC name is (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide
PubChem CID87364744
Molecular FormulaC47H38Cl2FN8O6+
Molecular Weight900.77 g/mol
Exact Mass899.23
IUPAC Name(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide
SMILESCOc1cccc2c(C(=O)N3CCC[C@H]3c3nc4ccc(-c5cnc(-c6ccc([N+]7(C(=O)c8nc(Cl)cc9c(OC)cccc89)CCC[C@H]7C(N)=O)c(F)c6)o5)cc4[nH]3)nc(Cl)cc12
InChIInChI=1S/C47H37Cl2FN8O6/c1-62-36-11-3-7-26-28(36)21-39(48)55-41(26)46(60)57-17-5-9-33(57)44-53-31-15-13-24(20-32(31)54-44)38-23-52-45(64-38)25-14-16-34(30(50)19-25)58(18-6-10-35(58)43(51)59)47(61)42-27-8-4-12-37(63-2)29(27)22-40(49)56-42/h3-4,7-8,11-16,19-23,33,35H,5-6,9-10,17-18H2,1-2H3,(H2-,51,53,54,59)/p+1/t33-,35-,58?/m0/s1
InChIKeyACIKDHXJVNBPIF-WFDMETSLSA-O
XLogP9.22
TPSA179.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.77
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide (CID 87364744) is (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide is COc1cccc2c(C(=O)N3CCC[C@H]3c3nc4ccc(-c5cnc(-c6ccc([N+]7(C(=O)c8nc(Cl)cc9c(OC)cccc89)CCC[C@H]7C(N)=O)c(F)c6)o5)cc4[nH]3)nc(Cl)cc12.
What is the InChIKey of (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide?
The InChIKey is ACIKDHXJVNBPIF-WFDMETSLSA-O. The full InChI is InChI=1S/C47H37Cl2FN8O6/c1-62-36-11-3-7-26-28(36)21-39(48)55-41(26)46(60)57-17-5-9-33(57)44-53-31-15-13-24(20-32(31)54-44)38-23-52-45(64-38)25-14-16-34(30(50)19-25)58(18-6-10-35(58)43(51)59)47(61)42-27-8-4-12-37(63-2)29(27)22-40(49)56-42/h3-4,7-8,11-16,19-23,33,35H,5-6,9-10,17-18H2,1-2H3,(H2-,51,53,54,59)/p+1/t33-,35-,58?/m0/s1.
What are the key properties of (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide?
(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide has a molecular weight of 900.77 g/mol, XLogP of 9.22, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87364744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).