(1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine

C22H23N5O — CID 156844606

IUPAC(1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCN(C)C1[C@H]2CN(c3ccc4c(n3)OCc3cc(-n5cccn5)ccc3-4)C[C@@H]12
InChIInChI=1S/C22H23N5O/c1-25(2)21-18-11-26(12-19(18)21)20-7-6-17-16-5-4-15(27-9-3-8-23-27)10-14(16)13-28-22(17)24-20/h3-10,18-19,21H,11-13H2,1-2H3/t18-,19+,21?
InChIKeySNZQNMRDQKXGBK-PMSBKCLSSA-N
MW373.46 g/mol
LogP2.82
Rot. Bonds3

About (1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine

(1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 156844606) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is (1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound Name(1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID156844606
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name(1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCN(C)C1[C@H]2CN(c3ccc4c(n3)OCc3cc(-n5cccn5)ccc3-4)C[C@@H]12
InChIInChI=1S/C22H23N5O/c1-25(2)21-18-11-26(12-19(18)21)20-7-6-17-16-5-4-15(27-9-3-8-23-27)10-14(16)13-28-22(17)24-20/h3-10,18-19,21H,11-13H2,1-2H3/t18-,19+,21?
InChIKeySNZQNMRDQKXGBK-PMSBKCLSSA-N
XLogP2.82
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of (1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine (CID 156844606) is (1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for (1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for (1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine is CN(C)C1[C@H]2CN(c3ccc4c(n3)OCc3cc(-n5cccn5)ccc3-4)C[C@@H]12.
What is the InChIKey of (1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is SNZQNMRDQKXGBK-PMSBKCLSSA-N. The full InChI is InChI=1S/C22H23N5O/c1-25(2)21-18-11-26(12-19(18)21)20-7-6-17-16-5-4-15(27-9-3-8-23-27)10-14(16)13-28-22(17)24-20/h3-10,18-19,21H,11-13H2,1-2H3/t18-,19+,21?.
What are the key properties of (1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine?
(1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 373.46 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N,N-dimethyl-3-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 156844606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).