4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

C38H41N9O3 — CID 154586765

IUPAC4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
SMILES[H]/N=C(\c1ccc(OC)c(C#N)c1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C38H41N9O3/c1-43-24-44-36(42)27-5-3-25(4-6-27)26-11-15-46(16-12-26)34(48)22-45-17-13-38(23-45)14-18-47(37(38)49)30-8-9-32(40)31(20-30)35(41)28-7-10-33(50-2)29(19-28)21-39/h3-11,19-20,24,41H,12-18,22-23,40H2,1-2H3,(H2,42,43,44)/b41-35+/t38-/m0/s1
InChIKeyILRCGYCTDUOBOH-KVVGSBMQSA-N
MW671.81 g/mol
LogP3.67
Rot. Bonds9

About 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 154586765) has the molecular formula C38H41N9O3 and a molecular weight of 671.81 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
PubChem CID154586765
Molecular FormulaC38H41N9O3
Molecular Weight671.81 g/mol
Exact Mass671.33
IUPAC Name4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
SMILES[H]/N=C(\c1ccc(OC)c(C#N)c1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C38H41N9O3/c1-43-24-44-36(42)27-5-3-25(4-6-27)26-11-15-46(16-12-26)34(48)22-45-17-13-38(23-45)14-18-47(37(38)49)30-8-9-32(40)31(20-30)35(41)28-7-10-33(50-2)29(19-28)21-39/h3-11,19-20,24,41H,12-18,22-23,40H2,1-2H3,(H2,42,43,44)/b41-35+/t38-/m0/s1
InChIKeyILRCGYCTDUOBOH-KVVGSBMQSA-N
XLogP3.67
TPSA177.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.81
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The IUPAC name of 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 154586765) is 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.
What is the SMILES notation for 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The canonical SMILES for 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is [H]/N=C(\c1ccc(OC)c(C#N)c1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.
What is the InChIKey of 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The InChIKey is ILRCGYCTDUOBOH-KVVGSBMQSA-N. The full InChI is InChI=1S/C38H41N9O3/c1-43-24-44-36(42)27-5-3-25(4-6-27)26-11-15-46(16-12-26)34(48)22-45-17-13-38(23-45)14-18-47(37(38)49)30-8-9-32(40)31(20-30)35(41)28-7-10-33(50-2)29(19-28)21-39/h3-11,19-20,24,41H,12-18,22-23,40H2,1-2H3,(H2,42,43,44)/b41-35+/t38-/m0/s1.
What are the key properties of 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide has a molecular weight of 671.81 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(5S)-2-[4-amino-3-(3-cyano-4-methoxybenzenecarboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is sourced from PubChem (CID 154586765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).