[2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone

C27H31N3O2 — CID 59541007

IUPAC[2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4cccc(C5C[C@@H]6C(CO)[C@@H]6C5)c4)nc23)CCCCC1
InChIInChI=1S/C27H31N3O2/c1-27(8-3-2-4-9-27)25(32)21-13-28-26-24(21)30-23(14-29-26)17-7-5-6-16(10-17)18-11-19-20(12-18)22(19)15-31/h5-7,10,13-14,18-20,22,31H,2-4,8-9,11-12,15H2,1H3,(H,28,29)/t18?,19-,20+,22?
InChIKeyQZRXYKKABWGZMN-UKPMAZGWSA-N
MW429.56 g/mol
LogP5.51
Rot. Bonds5

About [2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone

[2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone (PubChem CID 59541007) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is [2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
PubChem CID59541007
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name[2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4cccc(C5C[C@@H]6C(CO)[C@@H]6C5)c4)nc23)CCCCC1
InChIInChI=1S/C27H31N3O2/c1-27(8-3-2-4-9-27)25(32)21-13-28-26-24(21)30-23(14-29-26)17-7-5-6-16(10-17)18-11-19-20(12-18)22(19)15-31/h5-7,10,13-14,18-20,22,31H,2-4,8-9,11-12,15H2,1H3,(H,28,29)/t18?,19-,20+,22?
InChIKeyQZRXYKKABWGZMN-UKPMAZGWSA-N
XLogP5.51
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The IUPAC name of [2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone (CID 59541007) is [2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone.
What is the SMILES notation for [2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The canonical SMILES for [2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone is CC1(C(=O)c2c[nH]c3ncc(-c4cccc(C5C[C@@H]6C(CO)[C@@H]6C5)c4)nc23)CCCCC1.
What is the InChIKey of [2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The InChIKey is QZRXYKKABWGZMN-UKPMAZGWSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-27(8-3-2-4-9-27)25(32)21-13-28-26-24(21)30-23(14-29-26)17-7-5-6-16(10-17)18-11-19-20(12-18)22(19)15-31/h5-7,10,13-14,18-20,22,31H,2-4,8-9,11-12,15H2,1H3,(H,28,29)/t18?,19-,20+,22?.
What are the key properties of [2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
[2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone has a molecular weight of 429.56 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 59541007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).