2-methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one

C26H25N5OS — CID 19048677

IUPAC2-methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2ccccn2c(=O)c1CCN1CCC(=C2c3sccc3C=Cn3ccnc32)CC1
InChIInChI=1S/C26H25N5OS/c1-18-21(26(32)31-11-3-2-4-22(31)28-18)8-14-29-12-5-19(6-13-29)23-24-20(9-17-33-24)7-15-30-16-10-27-25(23)30/h2-4,7,9-11,15-17H,5-6,8,12-14H2,1H3
InChIKeyYGMRMFBCXCTTEQ-UHFFFAOYSA-N
MW455.59 g/mol
LogP4.34
Rot. Bonds3

About 2-methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one

2-methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 19048677) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 2-methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID19048677
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name2-methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2ccccn2c(=O)c1CCN1CCC(=C2c3sccc3C=Cn3ccnc32)CC1
InChIInChI=1S/C26H25N5OS/c1-18-21(26(32)31-11-3-2-4-22(31)28-18)8-14-29-12-5-19(6-13-29)23-24-20(9-17-33-24)7-15-30-16-10-27-25(23)30/h2-4,7,9-11,15-17H,5-6,8,12-14H2,1H3
InChIKeyYGMRMFBCXCTTEQ-UHFFFAOYSA-N
XLogP4.34
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one 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 2-methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one (CID 19048677) is 2-methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one is Cc1nc2ccccn2c(=O)c1CCN1CCC(=C2c3sccc3C=Cn3ccnc32)CC1.
What is the InChIKey of 2-methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YGMRMFBCXCTTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-18-21(26(32)31-11-3-2-4-22(31)28-18)8-14-29-12-5-19(6-13-29)23-24-20(9-17-33-24)7-15-30-16-10-27-25(23)30/h2-4,7,9-11,15-17H,5-6,8,12-14H2,1H3.
What are the key properties of 2-methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one?
2-methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 455.59 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 19048677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).