5-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl]pyridine-2-carboxamide

C22H20ClN7O6 — CID 143975136

IUPAC5-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl]pyridine-2-carboxamide
SMILES[H]/N=C(\c1ccc(C(N)=O)nc1)c1nc2c(c(Cl)c1O)N1CCO[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C22H20ClN7O6/c1-8-17-22(19(33)28-21(35)29-20(22)34)6-11-15(30(17)4-5-36-8)12(23)16(31)14(27-11)13(24)9-2-3-10(18(25)32)26-7-9/h2-3,7-8,17,24,31H,4-6H2,1H3,(H2,25,32)(H2,28,29,33,34,35)/b24-13+/t8-,17?/m0/s1
InChIKeyXVEONAFRCBCVQC-GCGYJOTISA-N
MW513.90 g/mol
LogP-0.15
Rot. Bonds3

About 5-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl]pyridine-2-carboxamide

5-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl]pyridine-2-carboxamide (PubChem CID 143975136) has the molecular formula C22H20ClN7O6 and a molecular weight of 513.90 g/mol. Its IUPAC name is 5-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl]pyridine-2-carboxamide
PubChem CID143975136
Molecular FormulaC22H20ClN7O6
Molecular Weight513.90 g/mol
Exact Mass513.12
IUPAC Name5-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl]pyridine-2-carboxamide
SMILES[H]/N=C(\c1ccc(C(N)=O)nc1)c1nc2c(c(Cl)c1O)N1CCO[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C22H20ClN7O6/c1-8-17-22(19(33)28-21(35)29-20(22)34)6-11-15(30(17)4-5-36-8)12(23)16(31)14(27-11)13(24)9-2-3-10(18(25)32)26-7-9/h2-3,7-8,17,24,31H,4-6H2,1H3,(H2,25,32)(H2,28,29,33,34,35)/b24-13+/t8-,17?/m0/s1
InChIKeyXVEONAFRCBCVQC-GCGYJOTISA-N
XLogP-0.15
TPSA200.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.90
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl]pyridine-2-carboxamide?
The IUPAC name of 5-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl]pyridine-2-carboxamide (CID 143975136) is 5-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl]pyridine-2-carboxamide is [H]/N=C(\c1ccc(C(N)=O)nc1)c1nc2c(c(Cl)c1O)N1CCO[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl]pyridine-2-carboxamide?
The InChIKey is XVEONAFRCBCVQC-GCGYJOTISA-N. The full InChI is InChI=1S/C22H20ClN7O6/c1-8-17-22(19(33)28-21(35)29-20(22)34)6-11-15(30(17)4-5-36-8)12(23)16(31)14(27-11)13(24)9-2-3-10(18(25)32)26-7-9/h2-3,7-8,17,24,31H,4-6H2,1H3,(H2,25,32)(H2,28,29,33,34,35)/b24-13+/t8-,17?/m0/s1.
What are the key properties of 5-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl]pyridine-2-carboxamide?
5-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl]pyridine-2-carboxamide has a molecular weight of 513.90 g/mol, XLogP of -0.15, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl]pyridine-2-carboxamide is sourced from PubChem (CID 143975136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).