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

C38H46N10O4 — CID 154586743

IUPAC4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(2-hydroxyethyliminomethyl)benzenecarboximidamide
SMILES[H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/CCO)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C38H46N10O4/c1-25(2)52-32-10-7-29(21-43-32)34(40)35-30(39)8-9-31(45-35)48-19-14-38(37(48)51)13-18-46(23-38)22-33(50)47-16-11-27(12-17-47)26-3-5-28(6-4-26)36(41)44-24-42-15-20-49/h3-11,21,24-25,40,49H,12-20,22-23,39H2,1-2H3,(H2,41,42,44)/b40-34+/t38-/m0/s1
InChIKeyLFQIPIPVSRTTDE-UHMDLVAPSA-N
MW706.85 g/mol
LogP2.73
Rot. Bonds12

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

4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(2-hydroxyethyliminomethyl)benzenecarboximidamide (PubChem CID 154586743) has the molecular formula C38H46N10O4 and a molecular weight of 706.85 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(2-hydroxyethyliminomethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(2-hydroxyethyliminomethyl)benzenecarboximidamide
PubChem CID154586743
Molecular FormulaC38H46N10O4
Molecular Weight706.85 g/mol
Exact Mass706.37
IUPAC Name4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(2-hydroxyethyliminomethyl)benzenecarboximidamide
SMILES[H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/CCO)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C38H46N10O4/c1-25(2)52-32-10-7-29(21-43-32)34(40)35-30(39)8-9-31(45-35)48-19-14-38(37(48)51)13-18-46(23-38)22-33(50)47-16-11-27(12-17-47)26-3-5-28(6-4-26)36(41)44-24-42-15-20-49/h3-11,21,24-25,40,49H,12-20,22-23,39H2,1-2H3,(H2,41,42,44)/b40-34+/t38-/m0/s1
InChIKeyLFQIPIPVSRTTDE-UHMDLVAPSA-N
XLogP2.73
TPSA199.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.85
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(2-hydroxyethyliminomethyl)benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(2-hydroxyethyliminomethyl)benzenecarboximidamide?
The IUPAC name of 4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(2-hydroxyethyliminomethyl)benzenecarboximidamide (CID 154586743) is 4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(2-hydroxyethyliminomethyl)benzenecarboximidamide.
What is the SMILES notation for 4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(2-hydroxyethyliminomethyl)benzenecarboximidamide?
The canonical SMILES for 4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(2-hydroxyethyliminomethyl)benzenecarboximidamide is [H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/CCO)cc5)CC4)C3)C2=O)ccc1N.
What is the InChIKey of 4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(2-hydroxyethyliminomethyl)benzenecarboximidamide?
The InChIKey is LFQIPIPVSRTTDE-UHMDLVAPSA-N. The full InChI is InChI=1S/C38H46N10O4/c1-25(2)52-32-10-7-29(21-43-32)34(40)35-30(39)8-9-31(45-35)48-19-14-38(37(48)51)13-18-46(23-38)22-33(50)47-16-11-27(12-17-47)26-3-5-28(6-4-26)36(41)44-24-42-15-20-49/h3-11,21,24-25,40,49H,12-20,22-23,39H2,1-2H3,(H2,41,42,44)/b40-34+/t38-/m0/s1.
What are the key properties of 4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(2-hydroxyethyliminomethyl)benzenecarboximidamide?
4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(2-hydroxyethyliminomethyl)benzenecarboximidamide has a molecular weight of 706.85 g/mol, XLogP of 2.73, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(2-hydroxyethyliminomethyl)benzenecarboximidamide is sourced from PubChem (CID 154586743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).