1-[3,4-bis(hydroxymethyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N,N-dimethyl-4-oxochromeno[3,4-b]pyrrole-2-carboxamide

C34H36N2O9 — CID 89347558

IUPAC1-[3,4-bis(hydroxymethyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N,N-dimethyl-4-oxochromeno[3,4-b]pyrrole-2-carboxamide
SMILESCOc1ccc(CCn2c(C(=O)N(C)C)c(-c3ccc(CO)c(CO)c3)c3c4cc(OC)c(OC)cc4oc(=O)c32)cc1OC
InChIInChI=1S/C34H36N2O9/c1-35(2)33(39)31-29(20-8-9-21(17-37)22(14-20)18-38)30-23-15-27(43-5)28(44-6)16-25(23)45-34(40)32(30)36(31)12-11-19-7-10-24(41-3)26(13-19)42-4/h7-10,13-16,37-38H,11-12,17-18H2,1-6H3
InChIKeyTZEMJICATQVQLU-UHFFFAOYSA-N
MW616.67 g/mol
LogP4.38
Rot. Bonds11

About 1-[3,4-bis(hydroxymethyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N,N-dimethyl-4-oxochromeno[3,4-b]pyrrole-2-carboxamide

1-[3,4-bis(hydroxymethyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N,N-dimethyl-4-oxochromeno[3,4-b]pyrrole-2-carboxamide (PubChem CID 89347558) has the molecular formula C34H36N2O9 and a molecular weight of 616.67 g/mol. Its IUPAC name is 1-[3,4-bis(hydroxymethyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N,N-dimethyl-4-oxochromeno[3,4-b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[3,4-bis(hydroxymethyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N,N-dimethyl-4-oxochromeno[3,4-b]pyrrole-2-carboxamide
PubChem CID89347558
Molecular FormulaC34H36N2O9
Molecular Weight616.67 g/mol
Exact Mass616.24
IUPAC Name1-[3,4-bis(hydroxymethyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N,N-dimethyl-4-oxochromeno[3,4-b]pyrrole-2-carboxamide
SMILESCOc1ccc(CCn2c(C(=O)N(C)C)c(-c3ccc(CO)c(CO)c3)c3c4cc(OC)c(OC)cc4oc(=O)c32)cc1OC
InChIInChI=1S/C34H36N2O9/c1-35(2)33(39)31-29(20-8-9-21(17-37)22(14-20)18-38)30-23-15-27(43-5)28(44-6)16-25(23)45-34(40)32(30)36(31)12-11-19-7-10-24(41-3)26(13-19)42-4/h7-10,13-16,37-38H,11-12,17-18H2,1-6H3
InChIKeyTZEMJICATQVQLU-UHFFFAOYSA-N
XLogP4.38
TPSA132.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.67
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid
CID 101219196
dimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate
CID 89347661
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 163570733
12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 10897402
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4914071
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-benzofuran-3-carboxamide
CID 110703150
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3,5-dimethoxychromen-4-one
CID 58133612
2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 885653
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4837385
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 71802444

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(hydroxymethyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N,N-dimethyl-4-oxochromeno[3,4-b]pyrrole-2-carboxamide?
The IUPAC name of 1-[3,4-bis(hydroxymethyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N,N-dimethyl-4-oxochromeno[3,4-b]pyrrole-2-carboxamide (CID 89347558) is 1-[3,4-bis(hydroxymethyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N,N-dimethyl-4-oxochromeno[3,4-b]pyrrole-2-carboxamide.
What is the SMILES notation for 1-[3,4-bis(hydroxymethyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N,N-dimethyl-4-oxochromeno[3,4-b]pyrrole-2-carboxamide?
The canonical SMILES for 1-[3,4-bis(hydroxymethyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N,N-dimethyl-4-oxochromeno[3,4-b]pyrrole-2-carboxamide is COc1ccc(CCn2c(C(=O)N(C)C)c(-c3ccc(CO)c(CO)c3)c3c4cc(OC)c(OC)cc4oc(=O)c32)cc1OC.
What is the InChIKey of 1-[3,4-bis(hydroxymethyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N,N-dimethyl-4-oxochromeno[3,4-b]pyrrole-2-carboxamide?
The InChIKey is TZEMJICATQVQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O9/c1-35(2)33(39)31-29(20-8-9-21(17-37)22(14-20)18-38)30-23-15-27(43-5)28(44-6)16-25(23)45-34(40)32(30)36(31)12-11-19-7-10-24(41-3)26(13-19)42-4/h7-10,13-16,37-38H,11-12,17-18H2,1-6H3.
What are the key properties of 1-[3,4-bis(hydroxymethyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N,N-dimethyl-4-oxochromeno[3,4-b]pyrrole-2-carboxamide?
1-[3,4-bis(hydroxymethyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N,N-dimethyl-4-oxochromeno[3,4-b]pyrrole-2-carboxamide has a molecular weight of 616.67 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(hydroxymethyl)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N,N-dimethyl-4-oxochromeno[3,4-b]pyrrole-2-carboxamide is sourced from PubChem (CID 89347558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).