(10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C29H22N2O5 — CID 125427725

IUPAC(10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCN(C)c1nc2ccccc2cc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccccc4)coc3c21
InChIInChI=1S/C29H22N2O5/c1-31(2)29-19(12-17-10-6-7-11-21(17)30-29)18-13-24(33)36-23-14-22(32)26-27(34)20(15-35-28(26)25(18)23)16-8-4-3-5-9-16/h3-12,14-15,18,32H,13H2,1-2H3/t18-/m0/s1
InChIKeyCYMMCVIVUZFLFB-SFHVURJKSA-N
MW478.50 g/mol
LogP5.22
Rot. Bonds3

About (10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 125427725) has the molecular formula C29H22N2O5 and a molecular weight of 478.50 g/mol. Its IUPAC name is (10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name(10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID125427725
Molecular FormulaC29H22N2O5
Molecular Weight478.50 g/mol
Exact Mass478.15
IUPAC Name(10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCN(C)c1nc2ccccc2cc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccccc4)coc3c21
InChIInChI=1S/C29H22N2O5/c1-31(2)29-19(12-17-10-6-7-11-21(17)30-29)18-13-24(33)36-23-14-22(32)26-27(34)20(15-35-28(26)25(18)23)16-8-4-3-5-9-16/h3-12,14-15,18,32H,13H2,1-2H3/t18-/m0/s1
InChIKeyCYMMCVIVUZFLFB-SFHVURJKSA-N
XLogP5.22
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[3-hydroxy-4-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 10503760
[(5R,6R)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate
CID 11237178
(6-Acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl) acetate
CID 11363841
(+/-)-cis-7-Methoxy-4,4,15-trimethyl-15,15c-dihydro-4H-benzo[b][1,3]-dioxolo[4',5':3,4]chromeno[6,5-g][1,8]naphthyridin-2,8[3aH]-dione
CID 11384935
[3-hydroxy-2-methyl-4-(2-quinolin-2-ylacetyl)phenyl] Acetate
CID 2310786
2-Ethyl-7-hydroxy-8-methyl-3-quinolin-2-ylchromen-4-one
CID 5678705
7-Hydroxy-2,8-dimethyl-3-quinolin-2-ylchromen-4-one
CID 5678709
[(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate
CID 118723814
[(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-3-phenylprop-2-enoyl]oxy-8-oxa-2,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-3-phenylprop-2-enoate
CID 118723815
[(5R,6R)-11-methoxy-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,7,7-trimethyl-13-oxo-8-oxa-2,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 118723816
[(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-8-oxa-2,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 118723817
[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-phenylprop-2-enoate
CID 118723818

Frequently Asked Questions

What is the IUPAC name of (10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of (10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 125427725) is (10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for (10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for (10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is CN(C)c1nc2ccccc2cc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccccc4)coc3c21.
What is the InChIKey of (10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is CYMMCVIVUZFLFB-SFHVURJKSA-N. The full InChI is InChI=1S/C29H22N2O5/c1-31(2)29-19(12-17-10-6-7-11-21(17)30-29)18-13-24(33)36-23-14-22(32)26-27(34)20(15-35-28(26)25(18)23)16-8-4-3-5-9-16/h3-12,14-15,18,32H,13H2,1-2H3/t18-/m0/s1.
What are the key properties of (10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
(10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 478.50 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 125427725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).