methyl (1R,12S)-10-[(1R,12S)-10-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate

C30H28N4O7 — CID 10099231

IUPACmethyl (1R,12S)-10-[(1R,12S)-10-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4c([nH]3)C(=O)C=C3N(C(=O)OC(C)(C)C)C[C@H]5C[C@]345)C[C@H]3C[C@]123
InChIInChI=1S/C30H28N4O7/c1-28(2,3)41-27(39)34-12-14-10-30(14)15-5-17(31-23(15)20(36)8-22(30)34)25(37)33-11-13-9-29(13)16-6-18(26(38)40-4)32-24(16)19(35)7-21(29)33/h5-8,13-14,31-32H,9-12H2,1-4H3/t13-,14-,29-,30-/m1/s1
InChIKeyNPIVYUSLFWDIBQ-QXOGRCOUSA-N
MW556.58 g/mol
LogP3.21
Rot. Bonds2

About methyl (1R,12S)-10-[(1R,12S)-10-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate

methyl (1R,12S)-10-[(1R,12S)-10-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate (PubChem CID 10099231) has the molecular formula C30H28N4O7 and a molecular weight of 556.58 g/mol. Its IUPAC name is methyl (1R,12S)-10-[(1R,12S)-10-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12S)-10-[(1R,12S)-10-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
PubChem CID10099231
Molecular FormulaC30H28N4O7
Molecular Weight556.58 g/mol
Exact Mass556.20
IUPAC Namemethyl (1R,12S)-10-[(1R,12S)-10-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4c([nH]3)C(=O)C=C3N(C(=O)OC(C)(C)C)C[C@H]5C[C@]345)C[C@H]3C[C@]123
InChIInChI=1S/C30H28N4O7/c1-28(2,3)41-27(39)34-12-14-10-30(14)15-5-17(31-23(15)20(36)8-22(30)34)25(37)33-11-13-9-29(13)16-6-18(26(38)40-4)32-24(16)19(35)7-21(29)33/h5-8,13-14,31-32H,9-12H2,1-4H3/t13-,14-,29-,30-/m1/s1
InChIKeyNPIVYUSLFWDIBQ-QXOGRCOUSA-N
XLogP3.21
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.58
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (1R,12S)-10-[(1R,12S)-10-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S)-10-[(1R,12S)-10-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate?
The IUPAC name of methyl (1R,12S)-10-[(1R,12S)-10-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate (CID 10099231) is methyl (1R,12S)-10-[(1R,12S)-10-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate.
What is the SMILES notation for methyl (1R,12S)-10-[(1R,12S)-10-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate?
The canonical SMILES for methyl (1R,12S)-10-[(1R,12S)-10-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate is COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4c([nH]3)C(=O)C=C3N(C(=O)OC(C)(C)C)C[C@H]5C[C@]345)C[C@H]3C[C@]123.
What is the InChIKey of methyl (1R,12S)-10-[(1R,12S)-10-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate?
The InChIKey is NPIVYUSLFWDIBQ-QXOGRCOUSA-N. The full InChI is InChI=1S/C30H28N4O7/c1-28(2,3)41-27(39)34-12-14-10-30(14)15-5-17(31-23(15)20(36)8-22(30)34)25(37)33-11-13-9-29(13)16-6-18(26(38)40-4)32-24(16)19(35)7-21(29)33/h5-8,13-14,31-32H,9-12H2,1-4H3/t13-,14-,29-,30-/m1/s1.
What are the key properties of methyl (1R,12S)-10-[(1R,12S)-10-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate?
methyl (1R,12S)-10-[(1R,12S)-10-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate has a molecular weight of 556.58 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S)-10-[(1R,12S)-10-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate is sourced from PubChem (CID 10099231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).