5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide

C25H27N5O2S — CID 166787141

IUPAC5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide
SMILESC/C=C(\S/C(N)=C\CCC)c1ccc2cnc(NC(=O)c3ccc(C(=O)NC)nc3)cc2c1
InChIInChI=1S/C25H27N5O2S/c1-4-6-7-22(26)33-21(5-2)16-8-9-17-14-29-23(13-19(17)12-16)30-24(31)18-10-11-20(28-15-18)25(32)27-3/h5,7-15H,4,6,26H2,1-3H3,(H,27,32)(H,29,30,31)/b21-5-,22-7-
InChIKeyCQIYXPXZONFIBW-CZIDFNCZSA-N
MW461.59 g/mol
LogP4.94
Rot. Bonds8

About 5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide

5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide (PubChem CID 166787141) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide
PubChem CID166787141
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide
SMILESC/C=C(\S/C(N)=C\CCC)c1ccc2cnc(NC(=O)c3ccc(C(=O)NC)nc3)cc2c1
InChIInChI=1S/C25H27N5O2S/c1-4-6-7-22(26)33-21(5-2)16-8-9-17-14-29-23(13-19(17)12-16)30-24(31)18-10-11-20(28-15-18)25(32)27-3/h5,7-15H,4,6,26H2,1-3H3,(H,27,32)(H,29,30,31)/b21-5-,22-7-
InChIKeyCQIYXPXZONFIBW-CZIDFNCZSA-N
XLogP4.94
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide?
The IUPAC name of 5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide (CID 166787141) is 5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide?
The canonical SMILES for 5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide is C/C=C(\S/C(N)=C\CCC)c1ccc2cnc(NC(=O)c3ccc(C(=O)NC)nc3)cc2c1.
What is the InChIKey of 5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide?
The InChIKey is CQIYXPXZONFIBW-CZIDFNCZSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-4-6-7-22(26)33-21(5-2)16-8-9-17-14-29-23(13-19(17)12-16)30-24(31)18-10-11-20(28-15-18)25(32)27-3/h5,7-15H,4,6,26H2,1-3H3,(H,27,32)(H,29,30,31)/b21-5-,22-7-.
What are the key properties of 5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide?
5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide has a molecular weight of 461.59 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[6-[(Z)-1-[(Z)-1-aminopent-1-enyl]sulfanylprop-1-enyl]isoquinolin-3-yl]-2-N-methylpyridine-2,5-dicarboxamide is sourced from PubChem (CID 166787141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).