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

C30H30N6O6 — CID 21304032

IUPACmethyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2c1C13CC1CN(C(=O)/C=C/c1cc(NC(=O)c4cc(NC(C)=O)cn4C)cn1C)C3=CC2=O
InChIInChI=1S/C30H30N6O6/c1-15-25(29(41)42-5)26-27(31-15)22(38)10-23-30(26)11-17(30)12-36(23)24(39)7-6-20-8-18(13-34(20)3)33-28(40)21-9-19(14-35(21)4)32-16(2)37/h6-10,13-14,17,31H,11-12H2,1-5H3,(H,32,37)(H,33,40)/b7-6+
InChIKeySBMBPWDZTDHIRO-VOTSOKGWSA-N
MW570.61 g/mol
LogP2.89
Rot. Bonds6

About methyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[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-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (PubChem CID 21304032) has the molecular formula C30H30N6O6 and a molecular weight of 570.61 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-5,10-diazatetracyclo[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-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
PubChem CID21304032
Molecular FormulaC30H30N6O6
Molecular Weight570.61 g/mol
Exact Mass570.22
IUPAC Namemethyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2c1C13CC1CN(C(=O)/C=C/c1cc(NC(=O)c4cc(NC(C)=O)cn4C)cn1C)C3=CC2=O
InChIInChI=1S/C30H30N6O6/c1-15-25(29(41)42-5)26-27(31-15)22(38)10-23-30(26)11-17(30)12-36(23)24(39)7-6-20-8-18(13-34(20)3)33-28(40)21-9-19(14-35(21)4)32-16(2)37/h6-10,13-14,17,31H,11-12H2,1-5H3,(H,32,37)(H,33,40)/b7-6+
InChIKeySBMBPWDZTDHIRO-VOTSOKGWSA-N
XLogP2.89
TPSA147.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.61
LogP ≤ 52.89
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-5,10-diazatetracyclo[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-5,10-diazatetracyclo[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-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (CID 21304032) is methyl 10-[(E)-3-[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[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-5,10-diazatetracyclo[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-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is COC(=O)c1c(C)[nH]c2c1C13CC1CN(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-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The InChIKey is SBMBPWDZTDHIRO-VOTSOKGWSA-N. The full InChI is InChI=1S/C30H30N6O6/c1-15-25(29(41)42-5)26-27(31-15)22(38)10-23-30(26)11-17(30)12-36(23)24(39)7-6-20-8-18(13-34(20)3)33-28(40)21-9-19(14-35(21)4)32-16(2)37/h6-10,13-14,17,31H,11-12H2,1-5H3,(H,32,37)(H,33,40)/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-5,10-diazatetracyclo[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-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate has a molecular weight of 570.61 g/mol, XLogP of 2.89, 6 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-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is sourced from PubChem (CID 21304032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).