methyl 10-[(E)-3-[4-[(4-acetamido-1-methylimidazole-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

C29H29N7O6 — CID 21304033

IUPACmethyl 10-[(E)-3-[4-[(4-acetamido-1-methylimidazole-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)c4nc(NC(C)=O)cn4C)cn1C)C3=CC2=O
InChIInChI=1S/C29H29N7O6/c1-14-23(28(41)42-5)24-25(30-14)19(38)9-20-29(24)10-16(29)11-36(20)22(39)7-6-18-8-17(12-34(18)3)32-27(40)26-33-21(13-35(26)4)31-15(2)37/h6-9,12-13,16,30H,10-11H2,1-5H3,(H,31,37)(H,32,40)/b7-6+
InChIKeyKHUZBMWHRICFFO-VOTSOKGWSA-N
MW571.59 g/mol
LogP2.29
Rot. Bonds6

About methyl 10-[(E)-3-[4-[(4-acetamido-1-methylimidazole-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-methylimidazole-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 21304033) has the molecular formula C29H29N7O6 and a molecular weight of 571.59 g/mol. Its IUPAC name is methyl 10-[(E)-3-[4-[(4-acetamido-1-methylimidazole-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-methylimidazole-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 CID21304033
Molecular FormulaC29H29N7O6
Molecular Weight571.59 g/mol
Exact Mass571.22
IUPAC Namemethyl 10-[(E)-3-[4-[(4-acetamido-1-methylimidazole-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)c4nc(NC(C)=O)cn4C)cn1C)C3=CC2=O
InChIInChI=1S/C29H29N7O6/c1-14-23(28(41)42-5)24-25(30-14)19(38)9-20-29(24)10-16(29)11-36(20)22(39)7-6-18-8-17(12-34(18)3)32-27(40)26-33-21(13-35(26)4)31-15(2)37/h6-9,12-13,16,30H,10-11H2,1-5H3,(H,31,37)(H,32,40)/b7-6+
InChIKeyKHUZBMWHRICFFO-VOTSOKGWSA-N
XLogP2.29
TPSA160.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.59
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 10-[(E)-3-[4-[(4-acetamido-1-methylimidazole-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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Related Compounds

methyl (1R,12S)-10-[(E)-3-(2-methoxypyrimidin-5-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 10788251
methyl 2,4-dimethyl-5-[[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 47038378
methyl 5-acetyl-2-[2-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 45859793
methyl 5-acetyl-2-[2-(3-fluoro-4-imidazol-1-ylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55857659
methyl 5-acetyl-2-[2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 56072608
methyl (1R,12S)-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 9872820
methyl (1R,12S)-10-[(E)-3-[4-[(4-acetamido-1-methylimidazole-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 9937982
Methyl 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10167921
methyl (1R,12S)-10-[(E)-3-[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-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 10191710
methyl (1R,12S)-10-[(E)-3-[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-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 16135577
methyl 2-(dimethylcarbamoyl)-3-[4-[1-(2-methylimidazo[4,5-c]pyridin-1-yl)ethyl]benzoyl]-1H-indole-4-carboxylate
CID 17877187
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

Frequently Asked Questions

What is the IUPAC name of methyl 10-[(E)-3-[4-[(4-acetamido-1-methylimidazole-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-methylimidazole-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 21304033) is methyl 10-[(E)-3-[4-[(4-acetamido-1-methylimidazole-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-methylimidazole-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-methylimidazole-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)c4nc(NC(C)=O)cn4C)cn1C)C3=CC2=O.
What is the InChIKey of methyl 10-[(E)-3-[4-[(4-acetamido-1-methylimidazole-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 KHUZBMWHRICFFO-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H29N7O6/c1-14-23(28(41)42-5)24-25(30-14)19(38)9-20-29(24)10-16(29)11-36(20)22(39)7-6-18-8-17(12-34(18)3)32-27(40)26-33-21(13-35(26)4)31-15(2)37/h6-9,12-13,16,30H,10-11H2,1-5H3,(H,31,37)(H,32,40)/b7-6+.
What are the key properties of methyl 10-[(E)-3-[4-[(4-acetamido-1-methylimidazole-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-methylimidazole-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 571.59 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[(E)-3-[4-[(4-acetamido-1-methylimidazole-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 21304033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).