(1R,5S)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-(2-quinazolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

C22H30N4O3 — CID 139459302

IUPAC(1R,5S)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-(2-quinazolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(C)OC(O)N1C[C@@H]2C(C(=O)NC(C)(C)c3ncnc4ccccc34)[C@@H]2C1
InChIInChI=1S/C22H30N4O3/c1-21(2,3)29-20(28)26-10-14-15(11-26)17(14)19(27)25-22(4,5)18-13-8-6-7-9-16(13)23-12-24-18/h6-9,12,14-15,17,20,28H,10-11H2,1-5H3,(H,25,27)/t14-,15+,17?,20?
InChIKeyGOGXHQGOLPKYOO-ZVXXOIICSA-N
MW398.51 g/mol
LogP2.25
Rot. Bonds5

About (1R,5S)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-(2-quinazolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1R,5S)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-(2-quinazolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 139459302) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (1R,5S)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-(2-quinazolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-(2-quinazolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID139459302
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(1R,5S)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-(2-quinazolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(C)OC(O)N1C[C@@H]2C(C(=O)NC(C)(C)c3ncnc4ccccc34)[C@@H]2C1
InChIInChI=1S/C22H30N4O3/c1-21(2,3)29-20(28)26-10-14-15(11-26)17(14)19(27)25-22(4,5)18-13-8-6-7-9-16(13)23-12-24-18/h6-9,12,14-15,17,20,28H,10-11H2,1-5H3,(H,25,27)/t14-,15+,17?,20?
InChIKeyGOGXHQGOLPKYOO-ZVXXOIICSA-N
XLogP2.25
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-(2-quinazolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1R,5S)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-(2-quinazolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 139459302) is (1R,5S)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-(2-quinazolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1R,5S)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-(2-quinazolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1R,5S)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-(2-quinazolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is CC(C)(C)OC(O)N1C[C@@H]2C(C(=O)NC(C)(C)c3ncnc4ccccc34)[C@@H]2C1.
What is the InChIKey of (1R,5S)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-(2-quinazolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is GOGXHQGOLPKYOO-ZVXXOIICSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-21(2,3)29-20(28)26-10-14-15(11-26)17(14)19(27)25-22(4,5)18-13-8-6-7-9-16(13)23-12-24-18/h6-9,12,14-15,17,20,28H,10-11H2,1-5H3,(H,25,27)/t14-,15+,17?,20?.
What are the key properties of (1R,5S)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-(2-quinazolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1R,5S)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-(2-quinazolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-(2-quinazolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 139459302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).