methyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C24H24N2O5 — CID 27315265

IUPACmethyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C24H24N2O5/c1-14-5-10-18-17(13-14)21(27)19-20(15-6-8-16(9-7-15)24(29)30-4)26(12-11-25(2)3)23(28)22(19)31-18/h5-10,13,20H,11-12H2,1-4H3/t20-/m0/s1
InChIKeyDBDARMQYPVRUKW-FQEVSTJZSA-N
MW420.47 g/mol
LogP2.99
Rot. Bonds5

About methyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

methyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 27315265) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID27315265
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Namemethyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C24H24N2O5/c1-14-5-10-18-17(13-14)21(27)19-20(15-6-8-16(9-7-15)24(29)30-4)26(12-11-25(2)3)23(28)22(19)31-18/h5-10,13,20H,11-12H2,1-4H3/t20-/m0/s1
InChIKeyDBDARMQYPVRUKW-FQEVSTJZSA-N
XLogP2.99
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-2-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7196564
methyl 4-[7-chloro-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2954744
2-[2-(dimethylamino)ethyl]-7-methyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705578
methyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 2988775
methyl 4-[(1R)-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 7560102
1-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705585
methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2213763
methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2045089
methyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 41003766
(1S)-2-[3-(dimethylamino)propyl]-7-methyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7196530
2-[2-(diethylamino)ethyl]-7-methyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705311
1-(3-bromophenyl)-2-[2-(dimethylamino)ethyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705582

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 27315265) is methyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN(C)C)cc1.
What is the InChIKey of methyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is DBDARMQYPVRUKW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-14-5-10-18-17(13-14)21(27)19-20(15-6-8-16(9-7-15)24(29)30-4)26(12-11-25(2)3)23(28)22(19)31-18/h5-10,13,20H,11-12H2,1-4H3/t20-/m0/s1.
What are the key properties of methyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 420.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 27315265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).