(2E)-2-[1-amino-5-[2-(2,8-diazaspiro[3.5]nonan-2-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-pyridinylidene]acetonitrile

C32H40N10O2 — CID 168837772

IUPAC(2E)-2-[1-amino-5-[2-(2,8-diazaspiro[3.5]nonan-2-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-pyridinylidene]acetonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2cnc(C4=CC(OCCN5CC6(CCCNC6)C5)=CN(N)/C4=C/C#N)cn2)C3)cn1
InChIInChI=1S/C32H40N10O2/c1-43-31-4-3-23(13-38-31)16-41-24-11-25(41)18-40(17-24)30-15-36-28(14-37-30)27-12-26(19-42(34)29(27)5-7-33)44-10-9-39-21-32(22-39)6-2-8-35-20-32/h3-5,12-15,19,24-25,35H,2,6,8-11,16-18,20-22,34H2,1H3/b29-5+
InChIKeyUNOLAAPHSLLARR-IMUCOVGGSA-N
MW596.74 g/mol
LogP1.87
Rot. Bonds9

About (2E)-2-[1-amino-5-[2-(2,8-diazaspiro[3.5]nonan-2-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-pyridinylidene]acetonitrile

(2E)-2-[1-amino-5-[2-(2,8-diazaspiro[3.5]nonan-2-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-pyridinylidene]acetonitrile (PubChem CID 168837772) has the molecular formula C32H40N10O2 and a molecular weight of 596.74 g/mol. Its IUPAC name is (2E)-2-[1-amino-5-[2-(2,8-diazaspiro[3.5]nonan-2-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-pyridinylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[1-amino-5-[2-(2,8-diazaspiro[3.5]nonan-2-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-pyridinylidene]acetonitrile
PubChem CID168837772
Molecular FormulaC32H40N10O2
Molecular Weight596.74 g/mol
Exact Mass596.33
IUPAC Name(2E)-2-[1-amino-5-[2-(2,8-diazaspiro[3.5]nonan-2-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-pyridinylidene]acetonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2cnc(C4=CC(OCCN5CC6(CCCNC6)C5)=CN(N)/C4=C/C#N)cn2)C3)cn1
InChIInChI=1S/C32H40N10O2/c1-43-31-4-3-23(13-38-31)16-41-24-11-25(41)18-40(17-24)30-15-36-28(14-37-30)27-12-26(19-42(34)29(27)5-7-33)44-10-9-39-21-32(22-39)6-2-8-35-20-32/h3-5,12-15,19,24-25,35H,2,6,8-11,16-18,20-22,34H2,1H3/b29-5+
InChIKeyUNOLAAPHSLLARR-IMUCOVGGSA-N
XLogP1.87
TPSA131.93 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-amino-5-[2-(2,8-diazaspiro[3.5]nonan-2-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-pyridinylidene]acetonitrile?
The IUPAC name of (2E)-2-[1-amino-5-[2-(2,8-diazaspiro[3.5]nonan-2-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-pyridinylidene]acetonitrile (CID 168837772) is (2E)-2-[1-amino-5-[2-(2,8-diazaspiro[3.5]nonan-2-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-pyridinylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[1-amino-5-[2-(2,8-diazaspiro[3.5]nonan-2-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-pyridinylidene]acetonitrile?
The canonical SMILES for (2E)-2-[1-amino-5-[2-(2,8-diazaspiro[3.5]nonan-2-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-pyridinylidene]acetonitrile is COc1ccc(CN2C3CC2CN(c2cnc(C4=CC(OCCN5CC6(CCCNC6)C5)=CN(N)/C4=C/C#N)cn2)C3)cn1.
What is the InChIKey of (2E)-2-[1-amino-5-[2-(2,8-diazaspiro[3.5]nonan-2-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-pyridinylidene]acetonitrile?
The InChIKey is UNOLAAPHSLLARR-IMUCOVGGSA-N. The full InChI is InChI=1S/C32H40N10O2/c1-43-31-4-3-23(13-38-31)16-41-24-11-25(41)18-40(17-24)30-15-36-28(14-37-30)27-12-26(19-42(34)29(27)5-7-33)44-10-9-39-21-32(22-39)6-2-8-35-20-32/h3-5,12-15,19,24-25,35H,2,6,8-11,16-18,20-22,34H2,1H3/b29-5+.
What are the key properties of (2E)-2-[1-amino-5-[2-(2,8-diazaspiro[3.5]nonan-2-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-pyridinylidene]acetonitrile?
(2E)-2-[1-amino-5-[2-(2,8-diazaspiro[3.5]nonan-2-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-pyridinylidene]acetonitrile has a molecular weight of 596.74 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-amino-5-[2-(2,8-diazaspiro[3.5]nonan-2-yl)ethoxy]-3-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-pyridinylidene]acetonitrile is sourced from PubChem (CID 168837772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).