3-[2-cyclopropyl-6-(methylamino)phenyl]-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-imino-2-methylpropan-1-one

C26H37N3O — CID 123405189

IUPAC3-[2-cyclopropyl-6-(methylamino)phenyl]-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-imino-2-methylpropan-1-one
SMILES[H]/N=C(\c1c(NC)cccc1C1CC1)C(C)C(=O)N1C2CCC3(C)CC1CC(C)(C2)C3
InChIInChI=1S/C26H37N3O/c1-16(23(27)22-20(17-8-9-17)6-5-7-21(22)28-4)24(30)29-18-10-11-25(2)13-19(29)14-26(3,12-18)15-25/h5-7,16-19,27-28H,8-15H2,1-4H3/b27-23-
InChIKeyNWSNIOVQJZFQAO-VYIQYICTSA-N
MW407.60 g/mol
LogP5.57
Rot. Bonds5

About 3-[2-cyclopropyl-6-(methylamino)phenyl]-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-imino-2-methylpropan-1-one

3-[2-cyclopropyl-6-(methylamino)phenyl]-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-imino-2-methylpropan-1-one (PubChem CID 123405189) has the molecular formula C26H37N3O and a molecular weight of 407.60 g/mol. Its IUPAC name is 3-[2-cyclopropyl-6-(methylamino)phenyl]-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-imino-2-methylpropan-1-one.

Molecular Properties

Compound Name3-[2-cyclopropyl-6-(methylamino)phenyl]-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-imino-2-methylpropan-1-one
PubChem CID123405189
Molecular FormulaC26H37N3O
Molecular Weight407.60 g/mol
Exact Mass407.29
IUPAC Name3-[2-cyclopropyl-6-(methylamino)phenyl]-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-imino-2-methylpropan-1-one
SMILES[H]/N=C(\c1c(NC)cccc1C1CC1)C(C)C(=O)N1C2CCC3(C)CC1CC(C)(C2)C3
InChIInChI=1S/C26H37N3O/c1-16(23(27)22-20(17-8-9-17)6-5-7-21(22)28-4)24(30)29-18-10-11-25(2)13-19(29)14-26(3,12-18)15-25/h5-7,16-19,27-28H,8-15H2,1-4H3/b27-23-
InChIKeyNWSNIOVQJZFQAO-VYIQYICTSA-N
XLogP5.57
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopropyl-6-(methylamino)phenyl]-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-imino-2-methylpropan-1-one?
The IUPAC name of 3-[2-cyclopropyl-6-(methylamino)phenyl]-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-imino-2-methylpropan-1-one (CID 123405189) is 3-[2-cyclopropyl-6-(methylamino)phenyl]-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-imino-2-methylpropan-1-one.
What is the SMILES notation for 3-[2-cyclopropyl-6-(methylamino)phenyl]-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-imino-2-methylpropan-1-one?
The canonical SMILES for 3-[2-cyclopropyl-6-(methylamino)phenyl]-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-imino-2-methylpropan-1-one is [H]/N=C(\c1c(NC)cccc1C1CC1)C(C)C(=O)N1C2CCC3(C)CC1CC(C)(C2)C3.
What is the InChIKey of 3-[2-cyclopropyl-6-(methylamino)phenyl]-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-imino-2-methylpropan-1-one?
The InChIKey is NWSNIOVQJZFQAO-VYIQYICTSA-N. The full InChI is InChI=1S/C26H37N3O/c1-16(23(27)22-20(17-8-9-17)6-5-7-21(22)28-4)24(30)29-18-10-11-25(2)13-19(29)14-26(3,12-18)15-25/h5-7,16-19,27-28H,8-15H2,1-4H3/b27-23-.
What are the key properties of 3-[2-cyclopropyl-6-(methylamino)phenyl]-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-imino-2-methylpropan-1-one?
3-[2-cyclopropyl-6-(methylamino)phenyl]-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-imino-2-methylpropan-1-one has a molecular weight of 407.60 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopropyl-6-(methylamino)phenyl]-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-3-imino-2-methylpropan-1-one is sourced from PubChem (CID 123405189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).