3-[4-[[4-[5-[(1R)-1-(isoquinoline-6-carbonylamino)propyl]-1,3-thiazol-2-yl]thiophene-2-carbonyl]amino]oxan-2-yl]-N-[(1R)-1-[2-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]-1,3-thiazol-5-yl]propyl]isoquinoline-6-carboxamide

C51H46N10O5S4 — CID 135141283

IUPAC3-[4-[[4-[5-[(1R)-1-(isoquinoline-6-carbonylamino)propyl]-1,3-thiazol-2-yl]thiophene-2-carbonyl]amino]oxan-2-yl]-N-[(1R)-1-[2-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]-1,3-thiazol-5-yl]propyl]isoquinoline-6-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2cnc(C3CC(NC(=O)c4cc(-c5ncc([C@@H](CC)NC(=O)c6ccc7cnccc7c6)s5)cs4)CCO3)cc2c1)c1cnc(-c2csc(C(=O)Nc3cnn(C)c3)c2)s1
InChIInChI=1S/C51H46N10O5S4/c1-4-38(59-46(62)29-6-8-31-20-52-12-10-28(31)14-29)44-23-54-50(69-44)34-17-42(67-26-34)48(64)57-36-11-13-66-41(19-36)40-16-33-15-30(7-9-32(33)21-53-40)47(63)60-39(5-2)45-24-55-51(70-45)35-18-43(68-27-35)49(65)58-37-22-56-61(3)25-37/h6-10,12,14-18,20-27,36,38-39,41H,4-5,11,13,19H2,1-3H3,(H,57,64)(H,58,65)(H,59,62)(H,60,63)/t36?,38-,39-,41?/m1/s1
InChIKeyMNQVIDOMFBLYSC-XHNAZWJGSA-N
MW1007.26 g/mol
LogP10.55
Rot. Bonds15

About 3-[4-[[4-[5-[(1R)-1-(isoquinoline-6-carbonylamino)propyl]-1,3-thiazol-2-yl]thiophene-2-carbonyl]amino]oxan-2-yl]-N-[(1R)-1-[2-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]-1,3-thiazol-5-yl]propyl]isoquinoline-6-carboxamide

3-[4-[[4-[5-[(1R)-1-(isoquinoline-6-carbonylamino)propyl]-1,3-thiazol-2-yl]thiophene-2-carbonyl]amino]oxan-2-yl]-N-[(1R)-1-[2-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]-1,3-thiazol-5-yl]propyl]isoquinoline-6-carboxamide (PubChem CID 135141283) has the molecular formula C51H46N10O5S4 and a molecular weight of 1007.26 g/mol. Its IUPAC name is 3-[4-[[4-[5-[(1R)-1-(isoquinoline-6-carbonylamino)propyl]-1,3-thiazol-2-yl]thiophene-2-carbonyl]amino]oxan-2-yl]-N-[(1R)-1-[2-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]-1,3-thiazol-5-yl]propyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name3-[4-[[4-[5-[(1R)-1-(isoquinoline-6-carbonylamino)propyl]-1,3-thiazol-2-yl]thiophene-2-carbonyl]amino]oxan-2-yl]-N-[(1R)-1-[2-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]-1,3-thiazol-5-yl]propyl]isoquinoline-6-carboxamide
PubChem CID135141283
Molecular FormulaC51H46N10O5S4
Molecular Weight1007.26 g/mol
Exact Mass1006.25
IUPAC Name3-[4-[[4-[5-[(1R)-1-(isoquinoline-6-carbonylamino)propyl]-1,3-thiazol-2-yl]thiophene-2-carbonyl]amino]oxan-2-yl]-N-[(1R)-1-[2-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]-1,3-thiazol-5-yl]propyl]isoquinoline-6-carboxamide
SMILESCC[C@@H](NC(=O)c1ccc2cnc(C3CC(NC(=O)c4cc(-c5ncc([C@@H](CC)NC(=O)c6ccc7cnccc7c6)s5)cs4)CCO3)cc2c1)c1cnc(-c2csc(C(=O)Nc3cnn(C)c3)c2)s1
InChIInChI=1S/C51H46N10O5S4/c1-4-38(59-46(62)29-6-8-31-20-52-12-10-28(31)14-29)44-23-54-50(69-44)34-17-42(67-26-34)48(64)57-36-11-13-66-41(19-36)40-16-33-15-30(7-9-32(33)21-53-40)47(63)60-39(5-2)45-24-55-51(70-45)35-18-43(68-27-35)49(65)58-37-22-56-61(3)25-37/h6-10,12,14-18,20-27,36,38-39,41H,4-5,11,13,19H2,1-3H3,(H,57,64)(H,58,65)(H,59,62)(H,60,63)/t36?,38-,39-,41?/m1/s1
InChIKeyMNQVIDOMFBLYSC-XHNAZWJGSA-N
XLogP10.55
TPSA195.01 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.26
LogP ≤ 510.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 3-[4-[[4-[5-[(1R)-1-(isoquinoline-6-carbonylamino)propyl]-1,3-thiazol-2-yl]thiophene-2-carbonyl]amino]oxan-2-yl]-N-[(1R)-1-[2-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]-1,3-thiazol-5-yl]propyl]isoquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[5-[(1R)-1-(isoquinoline-6-carbonylamino)propyl]-1,3-thiazol-2-yl]thiophene-2-carbonyl]amino]oxan-2-yl]-N-[(1R)-1-[2-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]-1,3-thiazol-5-yl]propyl]isoquinoline-6-carboxamide?
The IUPAC name of 3-[4-[[4-[5-[(1R)-1-(isoquinoline-6-carbonylamino)propyl]-1,3-thiazol-2-yl]thiophene-2-carbonyl]amino]oxan-2-yl]-N-[(1R)-1-[2-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]-1,3-thiazol-5-yl]propyl]isoquinoline-6-carboxamide (CID 135141283) is 3-[4-[[4-[5-[(1R)-1-(isoquinoline-6-carbonylamino)propyl]-1,3-thiazol-2-yl]thiophene-2-carbonyl]amino]oxan-2-yl]-N-[(1R)-1-[2-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]-1,3-thiazol-5-yl]propyl]isoquinoline-6-carboxamide.
What is the SMILES notation for 3-[4-[[4-[5-[(1R)-1-(isoquinoline-6-carbonylamino)propyl]-1,3-thiazol-2-yl]thiophene-2-carbonyl]amino]oxan-2-yl]-N-[(1R)-1-[2-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]-1,3-thiazol-5-yl]propyl]isoquinoline-6-carboxamide?
The canonical SMILES for 3-[4-[[4-[5-[(1R)-1-(isoquinoline-6-carbonylamino)propyl]-1,3-thiazol-2-yl]thiophene-2-carbonyl]amino]oxan-2-yl]-N-[(1R)-1-[2-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]-1,3-thiazol-5-yl]propyl]isoquinoline-6-carboxamide is CC[C@@H](NC(=O)c1ccc2cnc(C3CC(NC(=O)c4cc(-c5ncc([C@@H](CC)NC(=O)c6ccc7cnccc7c6)s5)cs4)CCO3)cc2c1)c1cnc(-c2csc(C(=O)Nc3cnn(C)c3)c2)s1.
What is the InChIKey of 3-[4-[[4-[5-[(1R)-1-(isoquinoline-6-carbonylamino)propyl]-1,3-thiazol-2-yl]thiophene-2-carbonyl]amino]oxan-2-yl]-N-[(1R)-1-[2-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]-1,3-thiazol-5-yl]propyl]isoquinoline-6-carboxamide?
The InChIKey is MNQVIDOMFBLYSC-XHNAZWJGSA-N. The full InChI is InChI=1S/C51H46N10O5S4/c1-4-38(59-46(62)29-6-8-31-20-52-12-10-28(31)14-29)44-23-54-50(69-44)34-17-42(67-26-34)48(64)57-36-11-13-66-41(19-36)40-16-33-15-30(7-9-32(33)21-53-40)47(63)60-39(5-2)45-24-55-51(70-45)35-18-43(68-27-35)49(65)58-37-22-56-61(3)25-37/h6-10,12,14-18,20-27,36,38-39,41H,4-5,11,13,19H2,1-3H3,(H,57,64)(H,58,65)(H,59,62)(H,60,63)/t36?,38-,39-,41?/m1/s1.
What are the key properties of 3-[4-[[4-[5-[(1R)-1-(isoquinoline-6-carbonylamino)propyl]-1,3-thiazol-2-yl]thiophene-2-carbonyl]amino]oxan-2-yl]-N-[(1R)-1-[2-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]-1,3-thiazol-5-yl]propyl]isoquinoline-6-carboxamide?
3-[4-[[4-[5-[(1R)-1-(isoquinoline-6-carbonylamino)propyl]-1,3-thiazol-2-yl]thiophene-2-carbonyl]amino]oxan-2-yl]-N-[(1R)-1-[2-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]-1,3-thiazol-5-yl]propyl]isoquinoline-6-carboxamide has a molecular weight of 1007.26 g/mol, XLogP of 10.55, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[5-[(1R)-1-(isoquinoline-6-carbonylamino)propyl]-1,3-thiazol-2-yl]thiophene-2-carbonyl]amino]oxan-2-yl]-N-[(1R)-1-[2-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]-1,3-thiazol-5-yl]propyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 135141283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).