methyl 3-[(5Z)-5-[[(5Z)-5-[[5-[(Z)-[3-(2-cyanoethyl)-2,4,4-trimethyl-3H-pyrrol-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methylidene]-2-methoxy-4-methylpyrrol-3-yl]propanoate

C33H39N5O3 — CID 134869725

IUPACmethyl 3-[(5Z)-5-[[(5Z)-5-[[5-[(Z)-[3-(2-cyanoethyl)-2,4,4-trimethyl-3H-pyrrol-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methylidene]-2-methoxy-4-methylpyrrol-3-yl]propanoate
SMILESCOC(=O)CCC1=C(C)/C(=C/C2=N/C(=C\c3cc(C)c(/C=C4\N=C(C)C(CCC#N)C4(C)C)[nH]3)C(C)=C2)N=C1OC
InChIInChI=1S/C33H39N5O3/c1-19-14-24(17-29-21(3)25(32(38-29)41-8)11-12-31(39)40-7)36-27(19)16-23-15-20(2)28(37-23)18-30-33(5,6)26(10-9-13-34)22(4)35-30/h14-18,26,37H,9-12H2,1-8H3/b27-16-,29-17-,30-18-
InChIKeySLYOONWZBFLIJC-XQKNGIGKSA-N
MW553.71 g/mol
LogP7.04
Rot. Bonds8

About methyl 3-[(5Z)-5-[[(5Z)-5-[[5-[(Z)-[3-(2-cyanoethyl)-2,4,4-trimethyl-3H-pyrrol-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methylidene]-2-methoxy-4-methylpyrrol-3-yl]propanoate

methyl 3-[(5Z)-5-[[(5Z)-5-[[5-[(Z)-[3-(2-cyanoethyl)-2,4,4-trimethyl-3H-pyrrol-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methylidene]-2-methoxy-4-methylpyrrol-3-yl]propanoate (PubChem CID 134869725) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is methyl 3-[(5Z)-5-[[(5Z)-5-[[5-[(Z)-[3-(2-cyanoethyl)-2,4,4-trimethyl-3H-pyrrol-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methylidene]-2-methoxy-4-methylpyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5Z)-5-[[(5Z)-5-[[5-[(Z)-[3-(2-cyanoethyl)-2,4,4-trimethyl-3H-pyrrol-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methylidene]-2-methoxy-4-methylpyrrol-3-yl]propanoate
PubChem CID134869725
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC Namemethyl 3-[(5Z)-5-[[(5Z)-5-[[5-[(Z)-[3-(2-cyanoethyl)-2,4,4-trimethyl-3H-pyrrol-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methylidene]-2-methoxy-4-methylpyrrol-3-yl]propanoate
SMILESCOC(=O)CCC1=C(C)/C(=C/C2=N/C(=C\c3cc(C)c(/C=C4\N=C(C)C(CCC#N)C4(C)C)[nH]3)C(C)=C2)N=C1OC
InChIInChI=1S/C33H39N5O3/c1-19-14-24(17-29-21(3)25(32(38-29)41-8)11-12-31(39)40-7)36-27(19)16-23-15-20(2)28(37-23)18-30-33(5,6)26(10-9-13-34)22(4)35-30/h14-18,26,37H,9-12H2,1-8H3/b27-16-,29-17-,30-18-
InChIKeySLYOONWZBFLIJC-XQKNGIGKSA-N
XLogP7.04
TPSA112.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(5Z)-5-[[(5Z)-5-[[5-[(Z)-[3-(2-cyanoethyl)-2,4,4-trimethyl-3H-pyrrol-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methylidene]-2-methoxy-4-methylpyrrol-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5Z)-5-[[(5Z)-5-[[5-[(Z)-[3-(2-cyanoethyl)-2,4,4-trimethyl-3H-pyrrol-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methylidene]-2-methoxy-4-methylpyrrol-3-yl]propanoate?
The IUPAC name of methyl 3-[(5Z)-5-[[(5Z)-5-[[5-[(Z)-[3-(2-cyanoethyl)-2,4,4-trimethyl-3H-pyrrol-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methylidene]-2-methoxy-4-methylpyrrol-3-yl]propanoate (CID 134869725) is methyl 3-[(5Z)-5-[[(5Z)-5-[[5-[(Z)-[3-(2-cyanoethyl)-2,4,4-trimethyl-3H-pyrrol-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methylidene]-2-methoxy-4-methylpyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(5Z)-5-[[(5Z)-5-[[5-[(Z)-[3-(2-cyanoethyl)-2,4,4-trimethyl-3H-pyrrol-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methylidene]-2-methoxy-4-methylpyrrol-3-yl]propanoate?
The canonical SMILES for methyl 3-[(5Z)-5-[[(5Z)-5-[[5-[(Z)-[3-(2-cyanoethyl)-2,4,4-trimethyl-3H-pyrrol-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methylidene]-2-methoxy-4-methylpyrrol-3-yl]propanoate is COC(=O)CCC1=C(C)/C(=C/C2=N/C(=C\c3cc(C)c(/C=C4\N=C(C)C(CCC#N)C4(C)C)[nH]3)C(C)=C2)N=C1OC.
What is the InChIKey of methyl 3-[(5Z)-5-[[(5Z)-5-[[5-[(Z)-[3-(2-cyanoethyl)-2,4,4-trimethyl-3H-pyrrol-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methylidene]-2-methoxy-4-methylpyrrol-3-yl]propanoate?
The InChIKey is SLYOONWZBFLIJC-XQKNGIGKSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-19-14-24(17-29-21(3)25(32(38-29)41-8)11-12-31(39)40-7)36-27(19)16-23-15-20(2)28(37-23)18-30-33(5,6)26(10-9-13-34)22(4)35-30/h14-18,26,37H,9-12H2,1-8H3/b27-16-,29-17-,30-18-.
What are the key properties of methyl 3-[(5Z)-5-[[(5Z)-5-[[5-[(Z)-[3-(2-cyanoethyl)-2,4,4-trimethyl-3H-pyrrol-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methylidene]-2-methoxy-4-methylpyrrol-3-yl]propanoate?
methyl 3-[(5Z)-5-[[(5Z)-5-[[5-[(Z)-[3-(2-cyanoethyl)-2,4,4-trimethyl-3H-pyrrol-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methylidene]-2-methoxy-4-methylpyrrol-3-yl]propanoate has a molecular weight of 553.71 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5Z)-5-[[(5Z)-5-[[5-[(Z)-[3-(2-cyanoethyl)-2,4,4-trimethyl-3H-pyrrol-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methylidene]-2-methoxy-4-methylpyrrol-3-yl]propanoate is sourced from PubChem (CID 134869725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).