methyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid

C33H34N12O8 — CID 161400081

IUPACmethyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid
SMILESCOC(=O)c1ncc2c(n1)N(C(=O)Nc1cccn(C)c1=O)[C@H]1CCN2C1.Cn1cccc(NC(=O)N2c3nc(C(=O)O)ncc3N3CC[C@H]2C3)c1=O
InChIInChI=1S/C17H18N6O4.C16H16N6O4/c1-21-6-3-4-11(15(21)24)19-17(26)23-10-5-7-22(9-10)12-8-18-13(16(25)27-2)20-14(12)23;1-20-5-2-3-10(14(20)23)18-16(26)22-9-4-6-21(8-9)11-7-17-12(15(24)25)19-13(11)22/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,19,26);2-3,5,7,9H,4,6,8H2,1H3,(H,18,26)(H,24,25)/t10-;9-/m00/s1
InChIKeyVUCUHCJBTWVEBA-CORIKADDSA-N
MW726.71 g/mol
LogP1.10
Rot. Bonds4

About methyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid

methyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid (PubChem CID 161400081) has the molecular formula C33H34N12O8 and a molecular weight of 726.71 g/mol. Its IUPAC name is methyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid.

Molecular Properties

Compound Namemethyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid
PubChem CID161400081
Molecular FormulaC33H34N12O8
Molecular Weight726.71 g/mol
Exact Mass726.26
IUPAC Namemethyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid
SMILESCOC(=O)c1ncc2c(n1)N(C(=O)Nc1cccn(C)c1=O)[C@H]1CCN2C1.Cn1cccc(NC(=O)N2c3nc(C(=O)O)ncc3N3CC[C@H]2C3)c1=O
InChIInChI=1S/C17H18N6O4.C16H16N6O4/c1-21-6-3-4-11(15(21)24)19-17(26)23-10-5-7-22(9-10)12-8-18-13(16(25)27-2)20-14(12)23;1-20-5-2-3-10(14(20)23)18-16(26)22-9-4-6-21(8-9)11-7-17-12(15(24)25)19-13(11)22/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,19,26);2-3,5,7,9H,4,6,8H2,1H3,(H,18,26)(H,24,25)/t10-;9-/m00/s1
InChIKeyVUCUHCJBTWVEBA-CORIKADDSA-N
XLogP1.10
TPSA230.32 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.71
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze methyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid?
The IUPAC name of methyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid (CID 161400081) is methyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid.
What is the SMILES notation for methyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid?
The canonical SMILES for methyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid is COC(=O)c1ncc2c(n1)N(C(=O)Nc1cccn(C)c1=O)[C@H]1CCN2C1.Cn1cccc(NC(=O)N2c3nc(C(=O)O)ncc3N3CC[C@H]2C3)c1=O.
What is the InChIKey of methyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid?
The InChIKey is VUCUHCJBTWVEBA-CORIKADDSA-N. The full InChI is InChI=1S/C17H18N6O4.C16H16N6O4/c1-21-6-3-4-11(15(21)24)19-17(26)23-10-5-7-22(9-10)12-8-18-13(16(25)27-2)20-14(12)23;1-20-5-2-3-10(14(20)23)18-16(26)22-9-4-6-21(8-9)11-7-17-12(15(24)25)19-13(11)22/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,19,26);2-3,5,7,9H,4,6,8H2,1H3,(H,18,26)(H,24,25)/t10-;9-/m00/s1.
What are the key properties of methyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid?
methyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid has a molecular weight of 726.71 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid is sourced from PubChem (CID 161400081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).