N-[3-[[5-amino-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1,2-dihydropyrazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide

C27H32ClN7O4S — CID 137251399

IUPACN-[3-[[5-amino-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1,2-dihydropyrazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESNC1=C(Sc2cccc(NC(=O)c3c(O)nc4n(c3=O)CCCC4)c2Cl)NCC(N2CCC3(CCOC3)CC2)=N1
InChIInChI=1S/C27H32ClN7O4S/c28-21-16(31-23(36)20-24(37)33-18-6-1-2-10-35(18)26(20)38)4-3-5-17(21)40-25-22(29)32-19(14-30-25)34-11-7-27(8-12-34)9-13-39-15-27/h3-5,30,37H,1-2,6-15,29H2,(H,31,36)
InChIKeySWYSNSFLJNPORG-UHFFFAOYSA-N
MW586.12 g/mol
LogP2.87
Rot. Bonds4

About N-[3-[[5-amino-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1,2-dihydropyrazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide

N-[3-[[5-amino-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1,2-dihydropyrazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 137251399) has the molecular formula C27H32ClN7O4S and a molecular weight of 586.12 g/mol. Its IUPAC name is N-[3-[[5-amino-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1,2-dihydropyrazin-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-[[5-amino-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1,2-dihydropyrazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID137251399
Molecular FormulaC27H32ClN7O4S
Molecular Weight586.12 g/mol
Exact Mass585.19
IUPAC NameN-[3-[[5-amino-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1,2-dihydropyrazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESNC1=C(Sc2cccc(NC(=O)c3c(O)nc4n(c3=O)CCCC4)c2Cl)NCC(N2CCC3(CCOC3)CC2)=N1
InChIInChI=1S/C27H32ClN7O4S/c28-21-16(31-23(36)20-24(37)33-18-6-1-2-10-35(18)26(20)38)4-3-5-17(21)40-25-22(29)32-19(14-30-25)34-11-7-27(8-12-34)9-13-39-15-27/h3-5,30,37H,1-2,6-15,29H2,(H,31,36)
InChIKeySWYSNSFLJNPORG-UHFFFAOYSA-N
XLogP2.87
TPSA147.10 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.12
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[3-[[5-amino-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1,2-dihydropyrazin-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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-amino-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1,2-dihydropyrazin-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-[[5-amino-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1,2-dihydropyrazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (CID 137251399) is N-[3-[[5-amino-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1,2-dihydropyrazin-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-[[5-amino-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1,2-dihydropyrazin-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-[[5-amino-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1,2-dihydropyrazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is NC1=C(Sc2cccc(NC(=O)c3c(O)nc4n(c3=O)CCCC4)c2Cl)NCC(N2CCC3(CCOC3)CC2)=N1.
What is the InChIKey of N-[3-[[5-amino-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1,2-dihydropyrazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is SWYSNSFLJNPORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O4S/c28-21-16(31-23(36)20-24(37)33-18-6-1-2-10-35(18)26(20)38)4-3-5-17(21)40-25-22(29)32-19(14-30-25)34-11-7-27(8-12-34)9-13-39-15-27/h3-5,30,37H,1-2,6-15,29H2,(H,31,36).
What are the key properties of N-[3-[[5-amino-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1,2-dihydropyrazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
N-[3-[[5-amino-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1,2-dihydropyrazin-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 586.12 g/mol, XLogP of 2.87, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-amino-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1,2-dihydropyrazin-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 137251399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).