(1R,8R,9S)-11-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid

C23H33N5O6 — CID 171338803

IUPAC(1R,8R,9S)-11-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid
SMILESCCc1nc(CN2C[C@H]3C[C@@H](C2)[C@H](C(=O)N(C)C)n2c3cccc2=O)c(C)[nH]1.O=CO.O=CO
InChIInChI=1S/C21H29N5O2.2CH2O2/c1-5-18-22-13(2)16(23-18)12-25-10-14-9-15(11-25)20(21(28)24(3)4)26-17(14)7-6-8-19(26)27;2*2-1-3/h6-8,14-15,20H,5,9-12H2,1-4H3,(H,22,23);2*1H,(H,2,3)/t14-,15+,20-;;/m1../s1
InChIKeyMHTBCFZWQRNKGE-COBGWLFKSA-N
MW475.55 g/mol
LogP1.09
Rot. Bonds4

About (1R,8R,9S)-11-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid

(1R,8R,9S)-11-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid (PubChem CID 171338803) has the molecular formula C23H33N5O6 and a molecular weight of 475.55 g/mol. Its IUPAC name is (1R,8R,9S)-11-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid.

Molecular Properties

Compound Name(1R,8R,9S)-11-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid
PubChem CID171338803
Molecular FormulaC23H33N5O6
Molecular Weight475.55 g/mol
Exact Mass475.24
IUPAC Name(1R,8R,9S)-11-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid
SMILESCCc1nc(CN2C[C@H]3C[C@@H](C2)[C@H](C(=O)N(C)C)n2c3cccc2=O)c(C)[nH]1.O=CO.O=CO
InChIInChI=1S/C21H29N5O2.2CH2O2/c1-5-18-22-13(2)16(23-18)12-25-10-14-9-15(11-25)20(21(28)24(3)4)26-17(14)7-6-8-19(26)27;2*2-1-3/h6-8,14-15,20H,5,9-12H2,1-4H3,(H,22,23);2*1H,(H,2,3)/t14-,15+,20-;;/m1../s1
InChIKeyMHTBCFZWQRNKGE-COBGWLFKSA-N
XLogP1.09
TPSA148.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,8R,9S)-11-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-11-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid?
The IUPAC name of (1R,8R,9S)-11-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid (CID 171338803) is (1R,8R,9S)-11-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid.
What is the SMILES notation for (1R,8R,9S)-11-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid?
The canonical SMILES for (1R,8R,9S)-11-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid is CCc1nc(CN2C[C@H]3C[C@@H](C2)[C@H](C(=O)N(C)C)n2c3cccc2=O)c(C)[nH]1.O=CO.O=CO.
What is the InChIKey of (1R,8R,9S)-11-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid?
The InChIKey is MHTBCFZWQRNKGE-COBGWLFKSA-N. The full InChI is InChI=1S/C21H29N5O2.2CH2O2/c1-5-18-22-13(2)16(23-18)12-25-10-14-9-15(11-25)20(21(28)24(3)4)26-17(14)7-6-8-19(26)27;2*2-1-3/h6-8,14-15,20H,5,9-12H2,1-4H3,(H,22,23);2*1H,(H,2,3)/t14-,15+,20-;;/m1../s1.
What are the key properties of (1R,8R,9S)-11-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid?
(1R,8R,9S)-11-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid has a molecular weight of 475.55 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-11-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-N,N-dimethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid is sourced from PubChem (CID 171338803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).