tert-butyl (NE)-N-[[(2R)-2-[[(1R,4R,6S)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]methylidene]carbamate

C25H34N4O2 — CID 144513256

IUPACtert-butyl (NE)-N-[[(2R)-2-[[(1R,4R,6S)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C/C1CCCC[C@H]1N[C@H]1C[C@@H]2C[C@H]1N(c1ccc(C#N)cc1)C2
InChIInChI=1S/C25H34N4O2/c1-25(2,3)31-24(30)27-15-19-6-4-5-7-21(19)28-22-12-18-13-23(22)29(16-18)20-10-8-17(14-26)9-11-20/h8-11,15,18-19,21-23,28H,4-7,12-13,16H2,1-3H3/b27-15+/t18-,19?,21-,22+,23-/m1/s1
InChIKeyTXDXZIMTVQSXCB-XNVQWCONSA-N
MW422.57 g/mol
LogP4.68
Rot. Bonds4

About tert-butyl (NE)-N-[[(2R)-2-[[(1R,4R,6S)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]methylidene]carbamate

tert-butyl (NE)-N-[[(2R)-2-[[(1R,4R,6S)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]methylidene]carbamate (PubChem CID 144513256) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[(2R)-2-[[(1R,4R,6S)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[[(2R)-2-[[(1R,4R,6S)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]methylidene]carbamate
PubChem CID144513256
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Nametert-butyl (NE)-N-[[(2R)-2-[[(1R,4R,6S)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C/C1CCCC[C@H]1N[C@H]1C[C@@H]2C[C@H]1N(c1ccc(C#N)cc1)C2
InChIInChI=1S/C25H34N4O2/c1-25(2,3)31-24(30)27-15-19-6-4-5-7-21(19)28-22-12-18-13-23(22)29(16-18)20-10-8-17(14-26)9-11-20/h8-11,15,18-19,21-23,28H,4-7,12-13,16H2,1-3H3/b27-15+/t18-,19?,21-,22+,23-/m1/s1
InChIKeyTXDXZIMTVQSXCB-XNVQWCONSA-N
XLogP4.68
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (NE)-N-[[(2R)-2-[[(1R,4R,6S)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]methylidene]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[(2R)-2-[[(1R,4R,6S)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[[(2R)-2-[[(1R,4R,6S)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]methylidene]carbamate (CID 144513256) is tert-butyl (NE)-N-[[(2R)-2-[[(1R,4R,6S)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[[(2R)-2-[[(1R,4R,6S)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[[(2R)-2-[[(1R,4R,6S)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]methylidene]carbamate is CC(C)(C)OC(=O)/N=C/C1CCCC[C@H]1N[C@H]1C[C@@H]2C[C@H]1N(c1ccc(C#N)cc1)C2.
What is the InChIKey of tert-butyl (NE)-N-[[(2R)-2-[[(1R,4R,6S)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]methylidene]carbamate?
The InChIKey is TXDXZIMTVQSXCB-XNVQWCONSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-25(2,3)31-24(30)27-15-19-6-4-5-7-21(19)28-22-12-18-13-23(22)29(16-18)20-10-8-17(14-26)9-11-20/h8-11,15,18-19,21-23,28H,4-7,12-13,16H2,1-3H3/b27-15+/t18-,19?,21-,22+,23-/m1/s1.
What are the key properties of tert-butyl (NE)-N-[[(2R)-2-[[(1R,4R,6S)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]methylidene]carbamate?
tert-butyl (NE)-N-[[(2R)-2-[[(1R,4R,6S)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]methylidene]carbamate has a molecular weight of 422.57 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[[(2R)-2-[[(1R,4R,6S)-2-(4-cyanophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]methylidene]carbamate is sourced from PubChem (CID 144513256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).