methyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate

C31H31N5O6 — CID 21304031

IUPACmethyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2c1C13CC1CC(C(=O)/C=C/c1cc(NC(=O)c4cc(NC(C)=O)cn4C)cn1C)C3=CC2=O
InChIInChI=1S/C31H31N5O6/c1-15-26(30(41)42-5)27-28(32-15)25(39)11-22-21(8-17-12-31(17,22)27)24(38)7-6-20-9-18(13-35(20)3)34-29(40)23-10-19(14-36(23)4)33-16(2)37/h6-7,9-11,13-14,17,21,32H,8,12H2,1-5H3,(H,33,37)(H,34,40)/b7-6+
InChIKeyOEIOUVNLAOEPBG-VOTSOKGWSA-N
MW569.62 g/mol
LogP3.68
Rot. Bonds7

About methyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate

methyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (PubChem CID 21304031) has the molecular formula C31H31N5O6 and a molecular weight of 569.62 g/mol. Its IUPAC name is methyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate.

Molecular Properties

Compound Namemethyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
PubChem CID21304031
Molecular FormulaC31H31N5O6
Molecular Weight569.62 g/mol
Exact Mass569.23
IUPAC Namemethyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2c1C13CC1CC(C(=O)/C=C/c1cc(NC(=O)c4cc(NC(C)=O)cn4C)cn1C)C3=CC2=O
InChIInChI=1S/C31H31N5O6/c1-15-26(30(41)42-5)27-28(32-15)25(39)11-22-21(8-17-12-31(17,22)27)24(38)7-6-20-9-18(13-35(20)3)34-29(40)23-10-19(14-36(23)4)33-16(2)37/h6-7,9-11,13-14,17,21,32H,8,12H2,1-5H3,(H,33,37)(H,34,40)/b7-6+
InChIKeyOEIOUVNLAOEPBG-VOTSOKGWSA-N
XLogP3.68
TPSA144.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.62
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The IUPAC name of methyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (CID 21304031) is methyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate.
What is the SMILES notation for methyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The canonical SMILES for methyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is COC(=O)c1c(C)[nH]c2c1C13CC1CC(C(=O)/C=C/c1cc(NC(=O)c4cc(NC(C)=O)cn4C)cn1C)C3=CC2=O.
What is the InChIKey of methyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The InChIKey is OEIOUVNLAOEPBG-VOTSOKGWSA-N. The full InChI is InChI=1S/C31H31N5O6/c1-15-26(30(41)42-5)27-28(32-15)25(39)11-22-21(8-17-12-31(17,22)27)24(38)7-6-20-9-18(13-35(20)3)34-29(40)23-10-19(14-36(23)4)33-16(2)37/h6-7,9-11,13-14,17,21,32H,8,12H2,1-5H3,(H,33,37)(H,34,40)/b7-6+.
What are the key properties of methyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
methyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate has a molecular weight of 569.62 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is sourced from PubChem (CID 21304031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).