N-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C29H32ClN8O3S+ — CID 145418523

IUPACN-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESNC1=C(Sc2cccc(NC(=O)c3c(O)nc4ccccn4c3=O)c2Cl)[NH2+]N=C(N2CCC3(CCCC34CC4)CC2)N1
InChIInChI=1S/C29H31ClN8O3S/c30-21-17(32-23(39)20-24(40)33-19-7-1-2-14-38(19)26(20)41)5-3-6-18(21)42-25-22(31)34-27(36-35-25)37-15-12-29(13-16-37)9-4-8-28(29)10-11-28/h1-3,5-7,14,35,40H,4,8-13,15-16,31H2,(H,32,39)(H,34,36)/p+1
InChIKeyPOWJTYJCMVIGAU-UHFFFAOYSA-O
MW608.15 g/mol
LogP2.97
Rot. Bonds4

About N-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

N-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 145418523) has the molecular formula C29H32ClN8O3S+ and a molecular weight of 608.15 g/mol. Its IUPAC name is N-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID145418523
Molecular FormulaC29H32ClN8O3S+
Molecular Weight608.15 g/mol
Exact Mass607.20
IUPAC NameN-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESNC1=C(Sc2cccc(NC(=O)c3c(O)nc4ccccn4c3=O)c2Cl)[NH2+]N=C(N2CCC3(CCCC34CC4)CC2)N1
InChIInChI=1S/C29H31ClN8O3S/c30-21-17(32-23(39)20-24(40)33-19-7-1-2-14-38(19)26(20)41)5-3-6-18(21)42-25-22(31)34-27(36-35-25)37-15-12-29(13-16-37)9-4-8-28(29)10-11-28/h1-3,5-7,14,35,40H,4,8-13,15-16,31H2,(H,32,39)(H,34,36)/p+1
InChIKeyPOWJTYJCMVIGAU-UHFFFAOYSA-O
XLogP2.97
TPSA153.96 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.15
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze N-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

N-[3-[[6-amino-2-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-1-methyl-2H-pyrazin-5-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
CID 137251365
N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-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 137251403
N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 139509488
N-[2-chloro-3-[(E)-1,2-diamino-2-[(E)-[amino-(4-amino-4-methylpiperidin-1-yl)methylidene]amino]ethenyl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 145418436
N-[3-[[5-amino-3-(8-azadispiro[2.1.55.33]tridecan-8-yl)-1-methyl-2H-pyrazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
CID 145418437
[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl] (2E)-2-amino-2-[4-(aminomethyl)-4-methylpiperidine-1-carboximidoyl]iminoethanimidothioate
CID 145418443
N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide
CID 145418454
N-[3-[[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-methyl-2H-pyrazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
CID 145418497
N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide
CID 145418498
[(E)-2-amino-2-[(E)-[amino-[4-(aminomethyl)-4-methylpiperidin-1-yl]methylidene]amino]-1-[2-chloro-3-[(2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylethenyl]-methylazanium
CID 145418501
N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2-dihydro-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 146613777
N-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
CID 155420846

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 145418523) is N-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is NC1=C(Sc2cccc(NC(=O)c3c(O)nc4ccccn4c3=O)c2Cl)[NH2+]N=C(N2CCC3(CCCC34CC4)CC2)N1.
What is the InChIKey of N-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is POWJTYJCMVIGAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31ClN8O3S/c30-21-17(32-23(39)20-24(40)33-19-7-1-2-14-38(19)26(20)41)5-3-6-18(21)42-25-22(31)34-27(36-35-25)37-15-12-29(13-16-37)9-4-8-28(29)10-11-28/h1-3,5-7,14,35,40H,4,8-13,15-16,31H2,(H,32,39)(H,34,36)/p+1.
What are the key properties of N-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
N-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 608.15 g/mol, XLogP of 2.97, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-amino-3-(7-azadispiro[2.0.54.33]dodecan-7-yl)-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 145418523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).