4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid

C17H19N4O6+ — CID 25246321

IUPAC4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)[C@@H]1CCNc2c(NC(=O)CCC(=O)O)cc3cc(O)c(O)cc3[n+]21
InChIInChI=1S/C17H18N4O6/c18-16(27)10-3-4-19-17-9(20-14(24)1-2-15(25)26)5-8-6-12(22)13(23)7-11(8)21(10)17/h5-7,10H,1-4H2,(H6,18,19,20,22,23,24,25,26,27)/p+1/t10-/m0/s1
InChIKeyFPHUVMPPQKBJNR-JTQLQIEISA-O
MW375.36 g/mol
LogP0.18
Rot. Bonds5

About 4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid

4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid (PubChem CID 25246321) has the molecular formula C17H19N4O6+ and a molecular weight of 375.36 g/mol. Its IUPAC name is 4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid
PubChem CID25246321
Molecular FormulaC17H19N4O6+
Molecular Weight375.36 g/mol
Exact Mass375.13
IUPAC Name4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)[C@@H]1CCNc2c(NC(=O)CCC(=O)O)cc3cc(O)c(O)cc3[n+]21
InChIInChI=1S/C17H18N4O6/c18-16(27)10-3-4-19-17-9(20-14(24)1-2-15(25)26)5-8-6-12(22)13(23)7-11(8)21(10)17/h5-7,10H,1-4H2,(H6,18,19,20,22,23,24,25,26,27)/p+1/t10-/m0/s1
InChIKeyFPHUVMPPQKBJNR-JTQLQIEISA-O
XLogP0.18
TPSA165.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.36
LogP ≤ 50.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid (CID 25246321) is 4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid is NC(=O)[C@@H]1CCNc2c(NC(=O)CCC(=O)O)cc3cc(O)c(O)cc3[n+]21.
What is the InChIKey of 4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid?
The InChIKey is FPHUVMPPQKBJNR-JTQLQIEISA-O. The full InChI is InChI=1S/C17H18N4O6/c18-16(27)10-3-4-19-17-9(20-14(24)1-2-15(25)26)5-8-6-12(22)13(23)7-11(8)21(10)17/h5-7,10H,1-4H2,(H6,18,19,20,22,23,24,25,26,27)/p+1/t10-/m0/s1.
What are the key properties of 4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid?
4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid has a molecular weight of 375.36 g/mol, XLogP of 0.18, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 25246321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).