[(9S,11S)-3-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone

C26H35N5O — CID 51138176

IUPAC[(9S,11S)-3-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone
SMILESCC(C)C[C@@H]1N[C@H](C(=O)N2CCCCC2)Cc2cn(Cc3nccn3C)c3cccc1c23
InChIInChI=1S/C26H35N5O/c1-18(2)14-21-20-8-7-9-23-25(20)19(16-31(23)17-24-27-10-13-29(24)3)15-22(28-21)26(32)30-11-5-4-6-12-30/h7-10,13,16,18,21-22,28H,4-6,11-12,14-15,17H2,1-3H3/t21-,22-/m0/s1
InChIKeyZPRPZRMPZPBKMC-VXKWHMMOSA-N
MW433.60 g/mol
LogP4.04
Rot. Bonds5

About [(9S,11S)-3-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone

[(9S,11S)-3-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone (PubChem CID 51138176) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is [(9S,11S)-3-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(9S,11S)-3-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone
PubChem CID51138176
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name[(9S,11S)-3-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone
SMILESCC(C)C[C@@H]1N[C@H](C(=O)N2CCCCC2)Cc2cn(Cc3nccn3C)c3cccc1c23
InChIInChI=1S/C26H35N5O/c1-18(2)14-21-20-8-7-9-23-25(20)19(16-31(23)17-24-27-10-13-29(24)3)15-22(28-21)26(32)30-11-5-4-6-12-30/h7-10,13,16,18,21-22,28H,4-6,11-12,14-15,17H2,1-3H3/t21-,22-/m0/s1
InChIKeyZPRPZRMPZPBKMC-VXKWHMMOSA-N
XLogP4.04
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(9S,11S)-3-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9S,11S)-3-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(9S,11S)-3-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone (CID 51138176) is [(9S,11S)-3-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(9S,11S)-3-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(9S,11S)-3-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone is CC(C)C[C@@H]1N[C@H](C(=O)N2CCCCC2)Cc2cn(Cc3nccn3C)c3cccc1c23.
What is the InChIKey of [(9S,11S)-3-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone?
The InChIKey is ZPRPZRMPZPBKMC-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H35N5O/c1-18(2)14-21-20-8-7-9-23-25(20)19(16-31(23)17-24-27-10-13-29(24)3)15-22(28-21)26(32)30-11-5-4-6-12-30/h7-10,13,16,18,21-22,28H,4-6,11-12,14-15,17H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of [(9S,11S)-3-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone?
[(9S,11S)-3-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone has a molecular weight of 433.60 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,11S)-3-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 51138176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).