(1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H22N2O6 — CID 27316976

IUPAC(1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc(OC)c1OC
InChIInChI=1S/C26H22N2O6/c1-31-19-12-16(13-20(32-2)24(19)33-3)22-21-23(29)17-6-4-5-7-18(17)34-25(21)26(30)28(22)14-15-8-10-27-11-9-15/h4-13,22H,14H2,1-3H3/t22-/m0/s1
InChIKeyFFTAPXOXWYSNMJ-QFIPXVFZSA-N
MW458.47 g/mol
LogP3.96
Rot. Bonds6

About (1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 27316976) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is (1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID27316976
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name(1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc(OC)c1OC
InChIInChI=1S/C26H22N2O6/c1-31-19-12-16(13-20(32-2)24(19)33-3)22-21-23(29)17-6-4-5-7-18(17)34-25(21)26(30)28(22)14-15-8-10-27-11-9-15/h4-13,22H,14H2,1-3H3/t22-/m0/s1
InChIKeyFFTAPXOXWYSNMJ-QFIPXVFZSA-N
XLogP3.96
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-phenyl-2-(pyridin-4-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4898712
2-benzyl-1-pyridin-4-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3635829
2-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3395784
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820012
7-methyl-2-[(4-methylphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809799
3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2059442
7-fluoro-2-(pyridin-3-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4207714
2-benzyl-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809613
2-methyl-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3799985
(1S)-2-[2-(diethylamino)ethyl]-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2011447
(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143970
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5144803

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 27316976) is (1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc(OC)c1OC.
What is the InChIKey of (1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is FFTAPXOXWYSNMJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-31-19-12-16(13-20(32-2)24(19)33-3)22-21-23(29)17-6-4-5-7-18(17)34-25(21)26(30)28(22)14-15-8-10-27-11-9-15/h4-13,22H,14H2,1-3H3/t22-/m0/s1.
What are the key properties of (1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 458.47 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 27316976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).