6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one

C32H34ClN3O4 — CID 110066520

IUPAC6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
SMILESCOc1ccc(-n2cccc2CN2CCCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)cc1
InChIInChI=1S/C32H34ClN3O4/c1-38-27-15-13-25(14-16-27)36-19-8-9-26(36)22-35-18-6-2-3-7-20-39-30-10-4-5-11-31(30)40-29-17-12-24(33)21-28(29)34-32(37)23-35/h4-5,8-17,19,21H,2-3,6-7,18,20,22-23H2,1H3,(H,34,37)
InChIKeyFIXMLUFHLXQWKD-UHFFFAOYSA-N
MW560.09 g/mol
LogP7.33
Rot. Bonds4

About 6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one

6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one (PubChem CID 110066520) has the molecular formula C32H34ClN3O4 and a molecular weight of 560.09 g/mol. Its IUPAC name is 6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one.

Molecular Properties

Compound Name6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
PubChem CID110066520
Molecular FormulaC32H34ClN3O4
Molecular Weight560.09 g/mol
Exact Mass559.22
IUPAC Name6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
SMILESCOc1ccc(-n2cccc2CN2CCCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)cc1
InChIInChI=1S/C32H34ClN3O4/c1-38-27-15-13-25(14-16-27)36-19-8-9-26(36)22-35-18-6-2-3-7-20-39-30-10-4-5-11-31(30)40-29-17-12-24(33)21-28(29)34-32(37)23-35/h4-5,8-17,19,21H,2-3,6-7,18,20,22-23H2,1H3,(H,34,37)
InChIKeyFIXMLUFHLXQWKD-UHFFFAOYSA-N
XLogP7.33
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.09
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The IUPAC name of 6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one (CID 110066520) is 6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one.
What is the SMILES notation for 6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The canonical SMILES for 6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one is COc1ccc(-n2cccc2CN2CCCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)cc1.
What is the InChIKey of 6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The InChIKey is FIXMLUFHLXQWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O4/c1-38-27-15-13-25(14-16-27)36-19-8-9-26(36)22-35-18-6-2-3-7-20-39-30-10-4-5-11-31(30)40-29-17-12-24(33)21-28(29)34-32(37)23-35/h4-5,8-17,19,21H,2-3,6-7,18,20,22-23H2,1H3,(H,34,37).
What are the key properties of 6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one has a molecular weight of 560.09 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one is sourced from PubChem (CID 110066520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).