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

C35H37N11O2 — CID 154968107

IUPAC4-[1-[2-[(5S)-2-[5-amino-6-(5-cyanopyridine-2-carboximidoyl)-2-pyridinyl]-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(C#N)cn1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C35H37N11O2/c1-40-22-42-33(39)26-5-3-24(4-6-26)25-10-14-45(15-11-25)30(47)20-44-16-12-35(21-44)13-17-46(34(35)48)29-9-7-27(37)32(43-29)31(38)28-8-2-23(18-36)19-41-28/h2-10,19,22,38H,11-17,20-21,37H2,1H3,(H2,39,40,42)/b38-31+/t35-/m0/s1
InChIKeyXYOPTRVHBNSYDV-RURAAGOESA-N
MW643.76 g/mol
LogP2.45
Rot. Bonds8

About 4-[1-[2-[(5S)-2-[5-amino-6-(5-cyanopyridine-2-carboximidoyl)-2-pyridinyl]-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-[5-amino-6-(5-cyanopyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 154968107) has the molecular formula C35H37N11O2 and a molecular weight of 643.76 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[5-amino-6-(5-cyanopyridine-2-carboximidoyl)-2-pyridinyl]-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-[5-amino-6-(5-cyanopyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
PubChem CID154968107
Molecular FormulaC35H37N11O2
Molecular Weight643.76 g/mol
Exact Mass643.31
IUPAC Name4-[1-[2-[(5S)-2-[5-amino-6-(5-cyanopyridine-2-carboximidoyl)-2-pyridinyl]-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(C#N)cn1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C35H37N11O2/c1-40-22-42-33(39)26-5-3-24(4-6-26)25-10-14-45(15-11-25)30(47)20-44-16-12-35(21-44)13-17-46(34(35)48)29-9-7-27(37)32(43-29)31(38)28-8-2-23(18-36)19-41-28/h2-10,19,22,38H,11-17,20-21,37H2,1H3,(H2,39,40,42)/b38-31+/t35-/m0/s1
InChIKeyXYOPTRVHBNSYDV-RURAAGOESA-N
XLogP2.45
TPSA194.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.76
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[5-amino-6-(5-cyanopyridine-2-carboximidoyl)-2-pyridinyl]-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-[5-amino-6-(5-cyanopyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 154968107) is 4-[1-[2-[(5S)-2-[5-amino-6-(5-cyanopyridine-2-carboximidoyl)-2-pyridinyl]-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-[5-amino-6-(5-cyanopyridine-2-carboximidoyl)-2-pyridinyl]-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-[5-amino-6-(5-cyanopyridine-2-carboximidoyl)-2-pyridinyl]-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(C#N)cn1)c1nc(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-[5-amino-6-(5-cyanopyridine-2-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The InChIKey is XYOPTRVHBNSYDV-RURAAGOESA-N. The full InChI is InChI=1S/C35H37N11O2/c1-40-22-42-33(39)26-5-3-24(4-6-26)25-10-14-45(15-11-25)30(47)20-44-16-12-35(21-44)13-17-46(34(35)48)29-9-7-27(37)32(43-29)31(38)28-8-2-23(18-36)19-41-28/h2-10,19,22,38H,11-17,20-21,37H2,1H3,(H2,39,40,42)/b38-31+/t35-/m0/s1.
What are the key properties of 4-[1-[2-[(5S)-2-[5-amino-6-(5-cyanopyridine-2-carboximidoyl)-2-pyridinyl]-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-[5-amino-6-(5-cyanopyridine-2-carboximidoyl)-2-pyridinyl]-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 643.76 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(5S)-2-[5-amino-6-(5-cyanopyridine-2-carboximidoyl)-2-pyridinyl]-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 154968107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).