2-[3-hydrazinyl-1-[2-[[2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile

C24H29N9O — CID 134341923

IUPAC2-[3-hydrazinyl-1-[2-[[2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(NN)CN(c2cccn3nc(Nc4ccc5c(c4)CCN([C@@H]4CCOC4)C5)nc23)C1
InChIInChI=1S/C24H29N9O/c25-8-7-24(30-26)15-32(16-24)21-2-1-9-33-22(21)28-23(29-33)27-19-4-3-18-13-31(10-5-17(18)12-19)20-6-11-34-14-20/h1-4,9,12,20,30H,5-7,10-11,13-16,26H2,(H,27,29)/t20-/m1/s1
InChIKeyJPLRZOBQSRRAGY-HXUWFJFHSA-N
MW459.56 g/mol
LogP1.56
Rot. Bonds6

About 2-[3-hydrazinyl-1-[2-[[2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile

2-[3-hydrazinyl-1-[2-[[2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile (PubChem CID 134341923) has the molecular formula C24H29N9O and a molecular weight of 459.56 g/mol. Its IUPAC name is 2-[3-hydrazinyl-1-[2-[[2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-hydrazinyl-1-[2-[[2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile
PubChem CID134341923
Molecular FormulaC24H29N9O
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC Name2-[3-hydrazinyl-1-[2-[[2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(NN)CN(c2cccn3nc(Nc4ccc5c(c4)CCN([C@@H]4CCOC4)C5)nc23)C1
InChIInChI=1S/C24H29N9O/c25-8-7-24(30-26)15-32(16-24)21-2-1-9-33-22(21)28-23(29-33)27-19-4-3-18-13-31(10-5-17(18)12-19)20-6-11-34-14-20/h1-4,9,12,20,30H,5-7,10-11,13-16,26H2,(H,27,29)/t20-/m1/s1
InChIKeyJPLRZOBQSRRAGY-HXUWFJFHSA-N
XLogP1.56
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydrazinyl-1-[2-[[2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-hydrazinyl-1-[2-[[2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile (CID 134341923) is 2-[3-hydrazinyl-1-[2-[[2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-hydrazinyl-1-[2-[[2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-hydrazinyl-1-[2-[[2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile is N#CCC1(NN)CN(c2cccn3nc(Nc4ccc5c(c4)CCN([C@@H]4CCOC4)C5)nc23)C1.
What is the InChIKey of 2-[3-hydrazinyl-1-[2-[[2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile?
The InChIKey is JPLRZOBQSRRAGY-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29N9O/c25-8-7-24(30-26)15-32(16-24)21-2-1-9-33-22(21)28-23(29-33)27-19-4-3-18-13-31(10-5-17(18)12-19)20-6-11-34-14-20/h1-4,9,12,20,30H,5-7,10-11,13-16,26H2,(H,27,29)/t20-/m1/s1.
What are the key properties of 2-[3-hydrazinyl-1-[2-[[2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile?
2-[3-hydrazinyl-1-[2-[[2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile has a molecular weight of 459.56 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydrazinyl-1-[2-[[2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 134341923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).