2-(4-cyclopropyl-1-methylindazol-3-yl)-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-2-methylpropan-1-one

C27H37N3O — CID 123455698

IUPAC2-(4-cyclopropyl-1-methylindazol-3-yl)-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-2-methylpropan-1-one
SMILESCn1nc(C(C)(C)C(=O)N2C3CCC4(C)CC2CC(C)(C3)C4)c2c(C3CC3)cccc21
InChIInChI=1S/C27H37N3O/c1-25(2,23-22-20(17-9-10-17)7-6-8-21(22)29(5)28-23)24(31)30-18-11-12-26(3)14-19(30)15-27(4,13-18)16-26/h6-8,17-19H,9-16H2,1-5H3
InChIKeyLTXCJVHEGQQOQN-UHFFFAOYSA-N
MW419.61 g/mol
LogP5.69
Rot. Bonds3

About 2-(4-cyclopropyl-1-methylindazol-3-yl)-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-2-methylpropan-1-one

2-(4-cyclopropyl-1-methylindazol-3-yl)-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-2-methylpropan-1-one (PubChem CID 123455698) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is 2-(4-cyclopropyl-1-methylindazol-3-yl)-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-1-methylindazol-3-yl)-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-2-methylpropan-1-one
PubChem CID123455698
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name2-(4-cyclopropyl-1-methylindazol-3-yl)-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-2-methylpropan-1-one
SMILESCn1nc(C(C)(C)C(=O)N2C3CCC4(C)CC2CC(C)(C3)C4)c2c(C3CC3)cccc21
InChIInChI=1S/C27H37N3O/c1-25(2,23-22-20(17-9-10-17)7-6-8-21(22)29(5)28-23)24(31)30-18-11-12-26(3)14-19(30)15-27(4,13-18)16-26/h6-8,17-19H,9-16H2,1-5H3
InChIKeyLTXCJVHEGQQOQN-UHFFFAOYSA-N
XLogP5.69
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-1-methylindazol-3-yl)-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-2-methylpropan-1-one?
The IUPAC name of 2-(4-cyclopropyl-1-methylindazol-3-yl)-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-2-methylpropan-1-one (CID 123455698) is 2-(4-cyclopropyl-1-methylindazol-3-yl)-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 2-(4-cyclopropyl-1-methylindazol-3-yl)-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 2-(4-cyclopropyl-1-methylindazol-3-yl)-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-2-methylpropan-1-one is Cn1nc(C(C)(C)C(=O)N2C3CCC4(C)CC2CC(C)(C3)C4)c2c(C3CC3)cccc21.
What is the InChIKey of 2-(4-cyclopropyl-1-methylindazol-3-yl)-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-2-methylpropan-1-one?
The InChIKey is LTXCJVHEGQQOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O/c1-25(2,23-22-20(17-9-10-17)7-6-8-21(22)29(5)28-23)24(31)30-18-11-12-26(3)14-19(30)15-27(4,13-18)16-26/h6-8,17-19H,9-16H2,1-5H3.
What are the key properties of 2-(4-cyclopropyl-1-methylindazol-3-yl)-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-2-methylpropan-1-one?
2-(4-cyclopropyl-1-methylindazol-3-yl)-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-2-methylpropan-1-one has a molecular weight of 419.61 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-1-methylindazol-3-yl)-1-(6,8-dimethyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 123455698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).