2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone

C28H25ClN4O5 — CID 160554304

IUPAC2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone
SMILESCOc1nc(C2=CCOCC2)cc2c1Oc1ccc(CC(=O)c3ccc(Cl)cn3)cc1[C@@]21CCOC(N)=N1
InChIInChI=1S/C28H25ClN4O5/c1-35-26-25-20(14-22(32-26)17-6-9-36-10-7-17)28(8-11-37-27(30)33-28)19-12-16(2-5-24(19)38-25)13-23(34)21-4-3-18(29)15-31-21/h2-6,12,14-15H,7-11,13H2,1H3,(H2,30,33)/t28-/m0/s1
InChIKeyWYNNLXULFWWLRY-NDEPHWFRSA-N
MW532.98 g/mol
LogP4.45
Rot. Bonds5

About 2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone

2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone (PubChem CID 160554304) has the molecular formula C28H25ClN4O5 and a molecular weight of 532.98 g/mol. Its IUPAC name is 2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone
PubChem CID160554304
Molecular FormulaC28H25ClN4O5
Molecular Weight532.98 g/mol
Exact Mass532.15
IUPAC Name2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone
SMILESCOc1nc(C2=CCOCC2)cc2c1Oc1ccc(CC(=O)c3ccc(Cl)cn3)cc1[C@@]21CCOC(N)=N1
InChIInChI=1S/C28H25ClN4O5/c1-35-26-25-20(14-22(32-26)17-6-9-36-10-7-17)28(8-11-37-27(30)33-28)19-12-16(2-5-24(19)38-25)13-23(34)21-4-3-18(29)15-31-21/h2-6,12,14-15H,7-11,13H2,1H3,(H2,30,33)/t28-/m0/s1
InChIKeyWYNNLXULFWWLRY-NDEPHWFRSA-N
XLogP4.45
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.98
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone?
The IUPAC name of 2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone (CID 160554304) is 2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone?
The canonical SMILES for 2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone is COc1nc(C2=CCOCC2)cc2c1Oc1ccc(CC(=O)c3ccc(Cl)cn3)cc1[C@@]21CCOC(N)=N1.
What is the InChIKey of 2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone?
The InChIKey is WYNNLXULFWWLRY-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H25ClN4O5/c1-35-26-25-20(14-22(32-26)17-6-9-36-10-7-17)28(8-11-37-27(30)33-28)19-12-16(2-5-24(19)38-25)13-23(34)21-4-3-18(29)15-31-21/h2-6,12,14-15H,7-11,13H2,1H3,(H2,30,33)/t28-/m0/s1.
What are the key properties of 2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone?
2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone has a molecular weight of 532.98 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-methoxyspiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-1-(5-chloro-2-pyridinyl)ethanone is sourced from PubChem (CID 160554304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).