2-[(3-cyano-6-methyl-4-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

C26H27N4O3S+ — CID 6958966

IUPAC2-[(3-cyano-6-methyl-4-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3c(c(-c4ccccc4)c2C#N)C[NH+](C)CC3)cc1OC
InChIInChI=1S/C26H26N4O3S/c1-30-12-11-21-20(15-30)25(17-7-5-4-6-8-17)19(14-27)26(29-21)34-16-24(31)28-18-9-10-22(32-2)23(13-18)33-3/h4-10,13H,11-12,15-16H2,1-3H3,(H,28,31)/p+1
InChIKeyPNSRGATYCSGFBP-UHFFFAOYSA-O
MW475.59 g/mol
LogP2.94
Rot. Bonds7

About 2-[(3-cyano-6-methyl-4-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

2-[(3-cyano-6-methyl-4-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 6958966) has the molecular formula C26H27N4O3S+ and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[(3-cyano-6-methyl-4-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-6-methyl-4-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID6958966
Molecular FormulaC26H27N4O3S+
Molecular Weight475.59 g/mol
Exact Mass475.18
IUPAC Name2-[(3-cyano-6-methyl-4-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3c(c(-c4ccccc4)c2C#N)C[NH+](C)CC3)cc1OC
InChIInChI=1S/C26H26N4O3S/c1-30-12-11-21-20(15-30)25(17-7-5-4-6-8-17)19(14-27)26(29-21)34-16-24(31)28-18-9-10-22(32-2)23(13-18)33-3/h4-10,13H,11-12,15-16H2,1-3H3,(H,28,31)/p+1
InChIKeyPNSRGATYCSGFBP-UHFFFAOYSA-O
XLogP2.94
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3-cyano-6-methyl-4-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-methyl-4-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(3-cyano-6-methyl-4-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (CID 6958966) is 2-[(3-cyano-6-methyl-4-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3-cyano-6-methyl-4-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(3-cyano-6-methyl-4-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3c(c(-c4ccccc4)c2C#N)C[NH+](C)CC3)cc1OC.
What is the InChIKey of 2-[(3-cyano-6-methyl-4-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is PNSRGATYCSGFBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N4O3S/c1-30-12-11-21-20(15-30)25(17-7-5-4-6-8-17)19(14-27)26(29-21)34-16-24(31)28-18-9-10-22(32-2)23(13-18)33-3/h4-10,13H,11-12,15-16H2,1-3H3,(H,28,31)/p+1.
What are the key properties of 2-[(3-cyano-6-methyl-4-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[(3-cyano-6-methyl-4-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 475.59 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6-methyl-4-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 6958966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).