N-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide

C31H31ClN8O3S — CID 175562050

IUPACN-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESN[C@@H]1c2ccccc2CC12CCN(c1ncc(Sc3cccc(NC(=O)c4c(O)nc5n(c4=O)CCCC5)c3Cl)nn1)CC2
InChIInChI=1S/C31H31ClN8O3S/c32-25-20(35-27(41)24-28(42)36-22-10-3-4-13-40(22)29(24)43)8-5-9-21(25)44-23-17-34-30(38-37-23)39-14-11-31(12-15-39)16-18-6-1-2-7-19(18)26(31)33/h1-2,5-9,17,26,42H,3-4,10-16,33H2,(H,35,41)/t26-/m1/s1
InChIKeyOMZUBVJJUNGSJG-AREMUKBSSA-N
MW631.16 g/mol
LogP4.37
Rot. Bonds5

About N-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide

N-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 175562050) has the molecular formula C31H31ClN8O3S and a molecular weight of 631.16 g/mol. Its IUPAC name is N-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID175562050
Molecular FormulaC31H31ClN8O3S
Molecular Weight631.16 g/mol
Exact Mass630.19
IUPAC NameN-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESN[C@@H]1c2ccccc2CC12CCN(c1ncc(Sc3cccc(NC(=O)c4c(O)nc5n(c4=O)CCCC5)c3Cl)nn1)CC2
InChIInChI=1S/C31H31ClN8O3S/c32-25-20(35-27(41)24-28(42)36-22-10-3-4-13-40(22)29(24)43)8-5-9-21(25)44-23-17-34-30(38-37-23)39-14-11-31(12-15-39)16-18-6-1-2-7-19(18)26(31)33/h1-2,5-9,17,26,42H,3-4,10-16,33H2,(H,35,41)/t26-/m1/s1
InChIKeyOMZUBVJJUNGSJG-AREMUKBSSA-N
XLogP4.37
TPSA152.15 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.16
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

US10934285, Example 24
CID 137251371
US10934285, Example 28
CID 137287264
US10934285, Example 30
CID 146563042
US10934285, Example 35
CID 132249834
US10934285, Example 37
CID 132249835
US10934285, Example 34
CID 137251352
US10934285, Example 38
CID 137251353
US10934285, Example 39
CID 137251354
US10934285, Example 36
CID 137251356
US10934285, Example 33
CID 137251358
US10934285, Example 23
CID 137251368
US10934285, Example 42
CID 137251402

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (CID 175562050) is N-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is N[C@@H]1c2ccccc2CC12CCN(c1ncc(Sc3cccc(NC(=O)c4c(O)nc5n(c4=O)CCCC5)c3Cl)nn1)CC2.
What is the InChIKey of N-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is OMZUBVJJUNGSJG-AREMUKBSSA-N. The full InChI is InChI=1S/C31H31ClN8O3S/c32-25-20(35-27(41)24-28(42)36-22-10-3-4-13-40(22)29(24)43)8-5-9-21(25)44-23-17-34-30(38-37-23)39-14-11-31(12-15-39)16-18-6-1-2-7-19(18)26(31)33/h1-2,5-9,17,26,42H,3-4,10-16,33H2,(H,35,41)/t26-/m1/s1.
What are the key properties of N-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
N-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 631.16 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 175562050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).