N-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide

C23H30N4O2 — CID 176819352

IUPACN-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide
SMILESCOc1cc2c(cc1NC(=O)c1cn(C)cn1)C[C@H]1C3CCCC[C@]23CCN1C
InChIInChI=1S/C23H30N4O2/c1-26-13-19(24-14-26)22(28)25-18-10-15-11-20-16-6-4-5-7-23(16,8-9-27(20)2)17(15)12-21(18)29-3/h10,12-14,16,20H,4-9,11H2,1-3H3,(H,25,28)/t16?,20-,23+/m0/s1
InChIKeyMFNNIWLTFGNIBD-LQERJKSESA-N
MW394.52 g/mol
LogP3.37
Rot. Bonds3

About N-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide

N-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide (PubChem CID 176819352) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide
PubChem CID176819352
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide
SMILESCOc1cc2c(cc1NC(=O)c1cn(C)cn1)C[C@H]1C3CCCC[C@]23CCN1C
InChIInChI=1S/C23H30N4O2/c1-26-13-19(24-14-26)22(28)25-18-10-15-11-20-16-6-4-5-7-23(16,8-9-27(20)2)17(15)12-21(18)29-3/h10,12-14,16,20H,4-9,11H2,1-3H3,(H,25,28)/t16?,20-,23+/m0/s1
InChIKeyMFNNIWLTFGNIBD-LQERJKSESA-N
XLogP3.37
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide with MolForge

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Related Compounds

N-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]oxane-4-carboxamide
CID 169208808
1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]imidazole-4-carboxamide
CID 175946702
(1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
CID 129195162
(1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
CID 137359795
1-[(1S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea
CID 169208823
1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-N-methylpiperidine-3-carboxamide
CID 175946699
(1S,9S,10S)-5-imidazol-1-yl-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-5-imidazol-1-yl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 161476389
N-[(9R,10R)-5-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]-2-chloroacetamide
CID 134490399
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-N,N-dimethylpyrrolidin-3-amine
CID 175946703
(1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 177454793

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide (CID 176819352) is N-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide is COc1cc2c(cc1NC(=O)c1cn(C)cn1)C[C@H]1C3CCCC[C@]23CCN1C.
What is the InChIKey of N-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide?
The InChIKey is MFNNIWLTFGNIBD-LQERJKSESA-N. The full InChI is InChI=1S/C23H30N4O2/c1-26-13-19(24-14-26)22(28)25-18-10-15-11-20-16-6-4-5-7-23(16,8-9-27(20)2)17(15)12-21(18)29-3/h10,12-14,16,20H,4-9,11H2,1-3H3,(H,25,28)/t16?,20-,23+/m0/s1.
What are the key properties of N-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide?
N-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 176819352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).