(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide

C46H38Cl2N6O6 — CID 129159159

IUPAC(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2c(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(C#Cc4ccc(NC(=O)[C@@H]5CCCN5C(=O)c5nc(Cl)cc6cc(OC)ccc56)cc4)cc3)nc(Cl)cc2c1
InChIInChI=1S/C46H38Cl2N6O6/c1-59-33-17-19-35-29(23-33)25-39(47)51-41(35)45(57)53-21-3-5-37(53)43(55)49-31-13-9-27(10-14-31)7-8-28-11-15-32(16-12-28)50-44(56)38-6-4-22-54(38)46(58)42-36-20-18-34(60-2)24-30(36)26-40(48)52-42/h9-20,23-26,37-38H,3-6,21-22H2,1-2H3,(H,49,55)(H,50,56)/t37-,38-/m0/s1
InChIKeyHWWPVDGHAWAIDY-UWXQCODUSA-N
MW841.75 g/mol
LogP7.99
Rot. Bonds8

About (2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 129159159) has the molecular formula C46H38Cl2N6O6 and a molecular weight of 841.75 g/mol. Its IUPAC name is (2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID129159159
Molecular FormulaC46H38Cl2N6O6
Molecular Weight841.75 g/mol
Exact Mass840.22
IUPAC Name(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2c(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(C#Cc4ccc(NC(=O)[C@@H]5CCCN5C(=O)c5nc(Cl)cc6cc(OC)ccc56)cc4)cc3)nc(Cl)cc2c1
InChIInChI=1S/C46H38Cl2N6O6/c1-59-33-17-19-35-29(23-33)25-39(47)51-41(35)45(57)53-21-3-5-37(53)43(55)49-31-13-9-27(10-14-31)7-8-28-11-15-32(16-12-28)50-44(56)38-6-4-22-54(38)46(58)42-36-20-18-34(60-2)24-30(36)26-40(48)52-42/h9-20,23-26,37-38H,3-6,21-22H2,1-2H3,(H,49,55)(H,50,56)/t37-,38-/m0/s1
InChIKeyHWWPVDGHAWAIDY-UWXQCODUSA-N
XLogP7.99
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.75
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide
CID 129159177
(2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide
CID 129159180
1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55777834
(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 89120492
(2R)-2-N-(4-acetamidophenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468944
(2R)-1-N-cyclohexyl-2-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468740
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53304025
1-(3-acetamidobenzoyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55966477
2-N-(4-acetylphenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 43814291
1-(furan-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 50875716

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (CID 129159159) is (2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide is COc1ccc2c(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(C#Cc4ccc(NC(=O)[C@@H]5CCCN5C(=O)c5nc(Cl)cc6cc(OC)ccc56)cc4)cc3)nc(Cl)cc2c1.
What is the InChIKey of (2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is HWWPVDGHAWAIDY-UWXQCODUSA-N. The full InChI is InChI=1S/C46H38Cl2N6O6/c1-59-33-17-19-35-29(23-33)25-39(47)51-41(35)45(57)53-21-3-5-37(53)43(55)49-31-13-9-27(10-14-31)7-8-28-11-15-32(16-12-28)50-44(56)38-6-4-22-54(38)46(58)42-36-20-18-34(60-2)24-30(36)26-40(48)52-42/h9-20,23-26,37-38H,3-6,21-22H2,1-2H3,(H,49,55)(H,50,56)/t37-,38-/m0/s1.
What are the key properties of (2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 841.75 g/mol, XLogP of 7.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129159159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).