N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(5-methylpyrazin-2-yl)benzamide

C23H27N5O2 — CID 162690649

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(5-methylpyrazin-2-yl)benzamide
SMILESCc1cnc(-c2ccc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)cc2OCC(C)C)cn1
InChIInChI=1S/C23H27N5O2/c1-14(2)12-30-22-8-16(4-6-18(22)20-11-25-15(3)10-26-20)23(29)27-19-9-17-5-7-21(19)28(17)13-24/h4,6,8,10-11,14,17,19,21H,5,7,9,12H2,1-3H3,(H,27,29)/t17-,19+,21+/m0/s1
InChIKeyXKSPBIKITAYESH-FBBABVLZSA-N
MW405.50 g/mol
LogP3.30
Rot. Bonds6

About N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(5-methylpyrazin-2-yl)benzamide

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(5-methylpyrazin-2-yl)benzamide (PubChem CID 162690649) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(5-methylpyrazin-2-yl)benzamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(5-methylpyrazin-2-yl)benzamide
PubChem CID162690649
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(5-methylpyrazin-2-yl)benzamide
SMILESCc1cnc(-c2ccc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)cc2OCC(C)C)cn1
InChIInChI=1S/C23H27N5O2/c1-14(2)12-30-22-8-16(4-6-18(22)20-11-25-15(3)10-26-20)23(29)27-19-9-17-5-7-21(19)28(17)13-24/h4,6,8,10-11,14,17,19,21H,5,7,9,12H2,1-3H3,(H,27,29)/t17-,19+,21+/m0/s1
InChIKeyXKSPBIKITAYESH-FBBABVLZSA-N
XLogP3.30
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(5-methylpyrazin-2-yl)benzamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(5-methylpyrazin-2-yl)benzamide (CID 162690649) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(5-methylpyrazin-2-yl)benzamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(5-methylpyrazin-2-yl)benzamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(5-methylpyrazin-2-yl)benzamide is Cc1cnc(-c2ccc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)cc2OCC(C)C)cn1.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(5-methylpyrazin-2-yl)benzamide?
The InChIKey is XKSPBIKITAYESH-FBBABVLZSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-14(2)12-30-22-8-16(4-6-18(22)20-11-25-15(3)10-26-20)23(29)27-19-9-17-5-7-21(19)28(17)13-24/h4,6,8,10-11,14,17,19,21H,5,7,9,12H2,1-3H3,(H,27,29)/t17-,19+,21+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(5-methylpyrazin-2-yl)benzamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(5-methylpyrazin-2-yl)benzamide has a molecular weight of 405.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(5-methylpyrazin-2-yl)benzamide is sourced from PubChem (CID 162690649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).