5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one

C31H37N5OS — CID 58256777

IUPAC5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one
SMILESCCCc1ccc(-c2nn(-c3ccccc3C)c3c2CCCc2nc(CC(=O)CCCN(C)C)sc2-3)cn1
InChIInChI=1S/C31H37N5OS/c1-5-10-23-17-16-22(20-32-23)29-25-13-8-14-26-31(30(25)36(34-29)27-15-7-6-11-21(27)2)38-28(33-26)19-24(37)12-9-18-35(3)4/h6-7,11,15-17,20H,5,8-10,12-14,18-19H2,1-4H3
InChIKeyFYKGXYPLABTMCN-UHFFFAOYSA-N
MW527.74 g/mol
LogP6.26
Rot. Bonds10

About 5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one

5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one (PubChem CID 58256777) has the molecular formula C31H37N5OS and a molecular weight of 527.74 g/mol. Its IUPAC name is 5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one.

Molecular Properties

Compound Name5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one
PubChem CID58256777
Molecular FormulaC31H37N5OS
Molecular Weight527.74 g/mol
Exact Mass527.27
IUPAC Name5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one
SMILESCCCc1ccc(-c2nn(-c3ccccc3C)c3c2CCCc2nc(CC(=O)CCCN(C)C)sc2-3)cn1
InChIInChI=1S/C31H37N5OS/c1-5-10-23-17-16-22(20-32-23)29-25-13-8-14-26-31(30(25)36(34-29)27-15-7-6-11-21(27)2)38-28(33-26)19-24(37)12-9-18-35(3)4/h6-7,11,15-17,20H,5,8-10,12-14,18-19H2,1-4H3
InChIKeyFYKGXYPLABTMCN-UHFFFAOYSA-N
XLogP6.26
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.74
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one?
The IUPAC name of 5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one (CID 58256777) is 5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one.
What is the SMILES notation for 5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one?
The canonical SMILES for 5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one is CCCc1ccc(-c2nn(-c3ccccc3C)c3c2CCCc2nc(CC(=O)CCCN(C)C)sc2-3)cn1.
What is the InChIKey of 5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one?
The InChIKey is FYKGXYPLABTMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5OS/c1-5-10-23-17-16-22(20-32-23)29-25-13-8-14-26-31(30(25)36(34-29)27-15-7-6-11-21(27)2)38-28(33-26)19-24(37)12-9-18-35(3)4/h6-7,11,15-17,20H,5,8-10,12-14,18-19H2,1-4H3.
What are the key properties of 5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one?
5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one has a molecular weight of 527.74 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]pentan-2-one is sourced from PubChem (CID 58256777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).