2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid

C30H31N5O6 — CID 59095797

IUPAC2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIInChI=1S/C30H31N5O6/c1-30(2,3)23(15-36)34-27(37)17-5-7-20(22(14-17)29(39)40)21-9-10-24(41-4)35-25(21)28(38)33-18-6-8-19-16(13-18)11-12-32-26(19)31/h5-14,23,36H,15H2,1-4H3,(H2,31,32)(H,33,38)(H,34,37)(H,39,40)/t23-/m1/s1
InChIKeyGCBXPOHPNDVIFD-HSZRJFAPSA-N
MW557.61 g/mol
LogP3.97
Rot. Bonds8

About 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid

2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid (PubChem CID 59095797) has the molecular formula C30H31N5O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
PubChem CID59095797
Molecular FormulaC30H31N5O6
Molecular Weight557.61 g/mol
Exact Mass557.23
IUPAC Name2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1
InChIInChI=1S/C30H31N5O6/c1-30(2,3)23(15-36)34-27(37)17-5-7-20(22(14-17)29(39)40)21-9-10-24(41-4)35-25(21)28(38)33-18-6-8-19-16(13-18)11-12-32-26(19)31/h5-14,23,36H,15H2,1-4H3,(H2,31,32)(H,33,38)(H,34,37)(H,39,40)/t23-/m1/s1
InChIKeyGCBXPOHPNDVIFD-HSZRJFAPSA-N
XLogP3.97
TPSA176.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 53.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid (CID 59095797) is 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid is COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1.
What is the InChIKey of 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The InChIKey is GCBXPOHPNDVIFD-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H31N5O6/c1-30(2,3)23(15-36)34-27(37)17-5-7-20(22(14-17)29(39)40)21-9-10-24(41-4)35-25(21)28(38)33-18-6-8-19-16(13-18)11-12-32-26(19)31/h5-14,23,36H,15H2,1-4H3,(H2,31,32)(H,33,38)(H,34,37)(H,39,40)/t23-/m1/s1.
What are the key properties of 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid has a molecular weight of 557.61 g/mol, XLogP of 3.97, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 59095797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).