methyl (4S)-2-amino-4-(2-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate

C23H23ClN4O4 — CID 7011974

IUPACmethyl (4S)-2-amino-4-(2-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C23H23ClN4O4/c1-14-12-17-19(22(29)28(14)10-5-9-27-11-8-26-13-27)18(15-6-3-4-7-16(15)24)20(21(25)32-17)23(30)31-2/h3-4,6-8,11-13,18H,5,9-10,25H2,1-2H3/t18-/m0/s1
InChIKeyNTGCOKQQHNFANS-SFHVURJKSA-N
MW454.91 g/mol
LogP2.96
Rot. Bonds6

About methyl (4S)-2-amino-4-(2-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate

methyl (4S)-2-amino-4-(2-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate (PubChem CID 7011974) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is methyl (4S)-2-amino-4-(2-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-4-(2-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
PubChem CID7011974
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Namemethyl (4S)-2-amino-4-(2-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C23H23ClN4O4/c1-14-12-17-19(22(29)28(14)10-5-9-27-11-8-26-13-27)18(15-6-3-4-7-16(15)24)20(21(25)32-17)23(30)31-2/h3-4,6-8,11-13,18H,5,9-10,25H2,1-2H3/t18-/m0/s1
InChIKeyNTGCOKQQHNFANS-SFHVURJKSA-N
XLogP2.96
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-4-(2-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The IUPAC name of methyl (4S)-2-amino-4-(2-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate (CID 7011974) is methyl (4S)-2-amino-4-(2-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-2-amino-4-(2-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-2-amino-4-(2-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate is COC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2[C@@H]1c1ccccc1Cl.
What is the InChIKey of methyl (4S)-2-amino-4-(2-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The InChIKey is NTGCOKQQHNFANS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-14-12-17-19(22(29)28(14)10-5-9-27-11-8-26-13-27)18(15-6-3-4-7-16(15)24)20(21(25)32-17)23(30)31-2/h3-4,6-8,11-13,18H,5,9-10,25H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (4S)-2-amino-4-(2-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
methyl (4S)-2-amino-4-(2-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate has a molecular weight of 454.91 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-amino-4-(2-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate is sourced from PubChem (CID 7011974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).