(3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one

C25H32N2O5 — CID 118200605

IUPAC(3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESC[C@H]1Cc2cc([C@H](O)CN3CCC4(CC3)CCN(C3=CC(=O)OC3)CC4)ccc2C(=O)O1
InChIInChI=1S/C25H32N2O5/c1-17-12-19-13-18(2-3-21(19)24(30)32-17)22(28)15-26-8-4-25(5-9-26)6-10-27(11-7-25)20-14-23(29)31-16-20/h2-3,13-14,17,22,28H,4-12,15-16H2,1H3/t17-,22+/m0/s1
InChIKeyLYHCVAHCPPNBCC-HTAPYJJXSA-N
MW440.54 g/mol
LogP2.44
Rot. Bonds4

About (3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one

(3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 118200605) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID118200605
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESC[C@H]1Cc2cc([C@H](O)CN3CCC4(CC3)CCN(C3=CC(=O)OC3)CC4)ccc2C(=O)O1
InChIInChI=1S/C25H32N2O5/c1-17-12-19-13-18(2-3-21(19)24(30)32-17)22(28)15-26-8-4-25(5-9-26)6-10-27(11-7-25)20-14-23(29)31-16-20/h2-3,13-14,17,22,28H,4-12,15-16H2,1H3/t17-,22+/m0/s1
InChIKeyLYHCVAHCPPNBCC-HTAPYJJXSA-N
XLogP2.44
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one (CID 118200605) is (3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one is C[C@H]1Cc2cc([C@H](O)CN3CCC4(CC3)CCN(C3=CC(=O)OC3)CC4)ccc2C(=O)O1.
What is the InChIKey of (3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is LYHCVAHCPPNBCC-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-17-12-19-13-18(2-3-21(19)24(30)32-17)22(28)15-26-8-4-25(5-9-26)6-10-27(11-7-25)20-14-23(29)31-16-20/h2-3,13-14,17,22,28H,4-12,15-16H2,1H3/t17-,22+/m0/s1.
What are the key properties of (3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
(3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 440.54 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 118200605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).