3-[4-(isoquinolin-3-ylcarbamoylamino)phenoxy]-N-methylbenzamide;3-[4-[(2-methoxyquinolin-3-yl)carbamoylamino]phenoxy]-N-propan-2-ylbenzamide

C51H46N8O7 — CID 90792605

IUPAC3-[4-(isoquinolin-3-ylcarbamoylamino)phenoxy]-N-methylbenzamide;3-[4-[(2-methoxyquinolin-3-yl)carbamoylamino]phenoxy]-N-propan-2-ylbenzamide
SMILESCNC(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc4ccccc4cn3)cc2)c1.COc1nc2ccccc2cc1NC(=O)Nc1ccc(Oc2cccc(C(=O)NC(C)C)c2)cc1
InChIInChI=1S/C27H26N4O4.C24H20N4O3/c1-17(2)28-25(32)19-8-6-9-22(15-19)35-21-13-11-20(12-14-21)29-27(33)31-24-16-18-7-4-5-10-23(18)30-26(24)34-3;1-25-23(29)17-7-4-8-21(13-17)31-20-11-9-19(10-12-20)27-24(30)28-22-14-16-5-2-3-6-18(16)15-26-22/h4-17H,1-3H3,(H,28,32)(H2,29,31,33);2-15H,1H3,(H,25,29)(H2,26,27,28,30)
InChIKeyICWYPXJFMRJEEG-UHFFFAOYSA-N
MW882.98 g/mol
LogP10.85
Rot. Bonds12

About 3-[4-(isoquinolin-3-ylcarbamoylamino)phenoxy]-N-methylbenzamide;3-[4-[(2-methoxyquinolin-3-yl)carbamoylamino]phenoxy]-N-propan-2-ylbenzamide

3-[4-(isoquinolin-3-ylcarbamoylamino)phenoxy]-N-methylbenzamide;3-[4-[(2-methoxyquinolin-3-yl)carbamoylamino]phenoxy]-N-propan-2-ylbenzamide (PubChem CID 90792605) has the molecular formula C51H46N8O7 and a molecular weight of 882.98 g/mol. Its IUPAC name is 3-[4-(isoquinolin-3-ylcarbamoylamino)phenoxy]-N-methylbenzamide;3-[4-[(2-methoxyquinolin-3-yl)carbamoylamino]phenoxy]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[4-(isoquinolin-3-ylcarbamoylamino)phenoxy]-N-methylbenzamide;3-[4-[(2-methoxyquinolin-3-yl)carbamoylamino]phenoxy]-N-propan-2-ylbenzamide
PubChem CID90792605
Molecular FormulaC51H46N8O7
Molecular Weight882.98 g/mol
Exact Mass882.35
IUPAC Name3-[4-(isoquinolin-3-ylcarbamoylamino)phenoxy]-N-methylbenzamide;3-[4-[(2-methoxyquinolin-3-yl)carbamoylamino]phenoxy]-N-propan-2-ylbenzamide
SMILESCNC(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc4ccccc4cn3)cc2)c1.COc1nc2ccccc2cc1NC(=O)Nc1ccc(Oc2cccc(C(=O)NC(C)C)c2)cc1
InChIInChI=1S/C27H26N4O4.C24H20N4O3/c1-17(2)28-25(32)19-8-6-9-22(15-19)35-21-13-11-20(12-14-21)29-27(33)31-24-16-18-7-4-5-10-23(18)30-26(24)34-3;1-25-23(29)17-7-4-8-21(13-17)31-20-11-9-19(10-12-20)27-24(30)28-22-14-16-5-2-3-6-18(16)15-26-22/h4-17H,1-3H3,(H,28,32)(H2,29,31,33);2-15H,1H3,(H,25,29)(H2,26,27,28,30)
InChIKeyICWYPXJFMRJEEG-UHFFFAOYSA-N
XLogP10.85
TPSA193.93 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.98
LogP ≤ 510.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(isoquinolin-3-ylcarbamoylamino)phenoxy]-N-methylbenzamide;3-[4-[(2-methoxyquinolin-3-yl)carbamoylamino]phenoxy]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[4-(isoquinolin-3-ylcarbamoylamino)phenoxy]-N-methylbenzamide;3-[4-[(2-methoxyquinolin-3-yl)carbamoylamino]phenoxy]-N-propan-2-ylbenzamide (CID 90792605) is 3-[4-(isoquinolin-3-ylcarbamoylamino)phenoxy]-N-methylbenzamide;3-[4-[(2-methoxyquinolin-3-yl)carbamoylamino]phenoxy]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[4-(isoquinolin-3-ylcarbamoylamino)phenoxy]-N-methylbenzamide;3-[4-[(2-methoxyquinolin-3-yl)carbamoylamino]phenoxy]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[4-(isoquinolin-3-ylcarbamoylamino)phenoxy]-N-methylbenzamide;3-[4-[(2-methoxyquinolin-3-yl)carbamoylamino]phenoxy]-N-propan-2-ylbenzamide is CNC(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc4ccccc4cn3)cc2)c1.COc1nc2ccccc2cc1NC(=O)Nc1ccc(Oc2cccc(C(=O)NC(C)C)c2)cc1.
What is the InChIKey of 3-[4-(isoquinolin-3-ylcarbamoylamino)phenoxy]-N-methylbenzamide;3-[4-[(2-methoxyquinolin-3-yl)carbamoylamino]phenoxy]-N-propan-2-ylbenzamide?
The InChIKey is ICWYPXJFMRJEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4.C24H20N4O3/c1-17(2)28-25(32)19-8-6-9-22(15-19)35-21-13-11-20(12-14-21)29-27(33)31-24-16-18-7-4-5-10-23(18)30-26(24)34-3;1-25-23(29)17-7-4-8-21(13-17)31-20-11-9-19(10-12-20)27-24(30)28-22-14-16-5-2-3-6-18(16)15-26-22/h4-17H,1-3H3,(H,28,32)(H2,29,31,33);2-15H,1H3,(H,25,29)(H2,26,27,28,30).
What are the key properties of 3-[4-(isoquinolin-3-ylcarbamoylamino)phenoxy]-N-methylbenzamide;3-[4-[(2-methoxyquinolin-3-yl)carbamoylamino]phenoxy]-N-propan-2-ylbenzamide?
3-[4-(isoquinolin-3-ylcarbamoylamino)phenoxy]-N-methylbenzamide;3-[4-[(2-methoxyquinolin-3-yl)carbamoylamino]phenoxy]-N-propan-2-ylbenzamide has a molecular weight of 882.98 g/mol, XLogP of 10.85, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(isoquinolin-3-ylcarbamoylamino)phenoxy]-N-methylbenzamide;3-[4-[(2-methoxyquinolin-3-yl)carbamoylamino]phenoxy]-N-propan-2-ylbenzamide is sourced from PubChem (CID 90792605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).