N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide

C25H30N6O2S — CID 169148869

IUPACN-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCC(N3CCC(c4nc5sc6c(c5c(=O)[nH]4)CCC6)C3)CC2)cn1
InChIInChI=1S/C25H30N6O2S/c1-26-23(32)19-6-5-17(13-27-19)30-11-8-16(9-12-30)31-10-7-15(14-31)22-28-24(33)21-18-3-2-4-20(18)34-25(21)29-22/h5-6,13,15-16H,2-4,7-12,14H2,1H3,(H,26,32)(H,28,29,33)
InChIKeyPEKHDIFPMOXTHP-UHFFFAOYSA-N
MW478.62 g/mol
LogP2.69
Rot. Bonds4

About N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide

N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide (PubChem CID 169148869) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide
PubChem CID169148869
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC NameN-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCC(N3CCC(c4nc5sc6c(c5c(=O)[nH]4)CCC6)C3)CC2)cn1
InChIInChI=1S/C25H30N6O2S/c1-26-23(32)19-6-5-17(13-27-19)30-11-8-16(9-12-30)31-10-7-15(14-31)22-28-24(33)21-18-3-2-4-20(18)34-25(21)29-22/h5-6,13,15-16H,2-4,7-12,14H2,1H3,(H,26,32)(H,28,29,33)
InChIKeyPEKHDIFPMOXTHP-UHFFFAOYSA-N
XLogP2.69
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide (CID 169148869) is N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide is CNC(=O)c1ccc(N2CCC(N3CCC(c4nc5sc6c(c5c(=O)[nH]4)CCC6)C3)CC2)cn1.
What is the InChIKey of N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?
The InChIKey is PEKHDIFPMOXTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-26-23(32)19-6-5-17(13-27-19)30-11-8-16(9-12-30)31-10-7-15(14-31)22-28-24(33)21-18-3-2-4-20(18)34-25(21)29-22/h5-6,13,15-16H,2-4,7-12,14H2,1H3,(H,26,32)(H,28,29,33).
What are the key properties of N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?
N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide has a molecular weight of 478.62 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 169148869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).