N-[4-[[5-[2,5-dimethyl-5-[3-[[4-(quinoline-2-carbonylamino)phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]carbamoylamino]phenyl]isoquinoline-1-carboxamide

C48H44N10O6 — CID 143052095

IUPACN-[4-[[5-[2,5-dimethyl-5-[3-[[4-(quinoline-2-carbonylamino)phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]carbamoylamino]phenyl]isoquinoline-1-carboxamide
SMILESCC(C)(CCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3nccc4ccccc34)cc2)no1)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)no1
InChIInChI=1S/C48H44N10O6/c1-47(2,38-27-40(57-63-38)55-45(61)52-33-18-14-31(15-19-33)50-43(59)37-22-13-30-10-6-8-12-36(30)54-37)24-25-48(3,4)39-28-41(58-64-39)56-46(62)53-34-20-16-32(17-21-34)51-44(60)42-35-11-7-5-9-29(35)23-26-49-42/h5-23,26-28H,24-25H2,1-4H3,(H,50,59)(H,51,60)(H2,52,55,57,61)(H2,53,56,58,62)
InChIKeyMQDZKOKRQQZLHQ-UHFFFAOYSA-N
MW856.94 g/mol
LogP10.59
Rot. Bonds13

About N-[4-[[5-[2,5-dimethyl-5-[3-[[4-(quinoline-2-carbonylamino)phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]carbamoylamino]phenyl]isoquinoline-1-carboxamide

N-[4-[[5-[2,5-dimethyl-5-[3-[[4-(quinoline-2-carbonylamino)phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]carbamoylamino]phenyl]isoquinoline-1-carboxamide (PubChem CID 143052095) has the molecular formula C48H44N10O6 and a molecular weight of 856.94 g/mol. Its IUPAC name is N-[4-[[5-[2,5-dimethyl-5-[3-[[4-(quinoline-2-carbonylamino)phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]carbamoylamino]phenyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-[2,5-dimethyl-5-[3-[[4-(quinoline-2-carbonylamino)phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]carbamoylamino]phenyl]isoquinoline-1-carboxamide
PubChem CID143052095
Molecular FormulaC48H44N10O6
Molecular Weight856.94 g/mol
Exact Mass856.34
IUPAC NameN-[4-[[5-[2,5-dimethyl-5-[3-[[4-(quinoline-2-carbonylamino)phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]carbamoylamino]phenyl]isoquinoline-1-carboxamide
SMILESCC(C)(CCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3nccc4ccccc34)cc2)no1)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)no1
InChIInChI=1S/C48H44N10O6/c1-47(2,38-27-40(57-63-38)55-45(61)52-33-18-14-31(15-19-33)50-43(59)37-22-13-30-10-6-8-12-36(30)54-37)24-25-48(3,4)39-28-41(58-64-39)56-46(62)53-34-20-16-32(17-21-34)51-44(60)42-35-11-7-5-9-29(35)23-26-49-42/h5-23,26-28H,24-25H2,1-4H3,(H,50,59)(H,51,60)(H2,52,55,57,61)(H2,53,56,58,62)
InChIKeyMQDZKOKRQQZLHQ-UHFFFAOYSA-N
XLogP10.59
TPSA218.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.94
LogP ≤ 510.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[4-[[5-[2,5-dimethyl-5-[3-[[4-(quinoline-2-carbonylamino)phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]carbamoylamino]phenyl]isoquinoline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[2,5-dimethyl-5-[3-[[4-(quinoline-2-carbonylamino)phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]carbamoylamino]phenyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[4-[[5-[2,5-dimethyl-5-[3-[[4-(quinoline-2-carbonylamino)phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]carbamoylamino]phenyl]isoquinoline-1-carboxamide (CID 143052095) is N-[4-[[5-[2,5-dimethyl-5-[3-[[4-(quinoline-2-carbonylamino)phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]carbamoylamino]phenyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[4-[[5-[2,5-dimethyl-5-[3-[[4-(quinoline-2-carbonylamino)phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]carbamoylamino]phenyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[4-[[5-[2,5-dimethyl-5-[3-[[4-(quinoline-2-carbonylamino)phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]carbamoylamino]phenyl]isoquinoline-1-carboxamide is CC(C)(CCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3nccc4ccccc34)cc2)no1)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)no1.
What is the InChIKey of N-[4-[[5-[2,5-dimethyl-5-[3-[[4-(quinoline-2-carbonylamino)phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]carbamoylamino]phenyl]isoquinoline-1-carboxamide?
The InChIKey is MQDZKOKRQQZLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N10O6/c1-47(2,38-27-40(57-63-38)55-45(61)52-33-18-14-31(15-19-33)50-43(59)37-22-13-30-10-6-8-12-36(30)54-37)24-25-48(3,4)39-28-41(58-64-39)56-46(62)53-34-20-16-32(17-21-34)51-44(60)42-35-11-7-5-9-29(35)23-26-49-42/h5-23,26-28H,24-25H2,1-4H3,(H,50,59)(H,51,60)(H2,52,55,57,61)(H2,53,56,58,62).
What are the key properties of N-[4-[[5-[2,5-dimethyl-5-[3-[[4-(quinoline-2-carbonylamino)phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]carbamoylamino]phenyl]isoquinoline-1-carboxamide?
N-[4-[[5-[2,5-dimethyl-5-[3-[[4-(quinoline-2-carbonylamino)phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]carbamoylamino]phenyl]isoquinoline-1-carboxamide has a molecular weight of 856.94 g/mol, XLogP of 10.59, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[2,5-dimethyl-5-[3-[[4-(quinoline-2-carbonylamino)phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]carbamoylamino]phenyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 143052095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).