6-[4-[2-[(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide

C33H40N12O3 — CID 153045685

IUPAC6-[4-[2-[(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\c1ccc(OC)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(/C(N)=N/C=N/C)cn5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C33H40N12O3/c1-37-21-40-31(36)23-3-6-25(38-18-23)43-13-15-44(16-14-43)28(46)19-42-11-9-33(20-42)10-12-45(32(33)47)26-7-5-24(34)30(41-26)29(35)22-4-8-27(48-2)39-17-22/h3-8,17-18,21,35H,9-16,19-20,34H2,1-2H3,(H2,36,37,40)/b35-29+/t33-/m0/s1
InChIKeyVGOGHHZJEYGKAT-NZGVKZQOSA-N
MW652.76 g/mol
LogP1.02
Rot. Bonds9

About 6-[4-[2-[(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide

6-[4-[2-[(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide (PubChem CID 153045685) has the molecular formula C33H40N12O3 and a molecular weight of 652.76 g/mol. Its IUPAC name is 6-[4-[2-[(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide.

Molecular Properties

Compound Name6-[4-[2-[(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide
PubChem CID153045685
Molecular FormulaC33H40N12O3
Molecular Weight652.76 g/mol
Exact Mass652.33
IUPAC Name6-[4-[2-[(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\c1ccc(OC)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(/C(N)=N/C=N/C)cn5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C33H40N12O3/c1-37-21-40-31(36)23-3-6-25(38-18-23)43-13-15-44(16-14-43)28(46)19-42-11-9-33(20-42)10-12-45(32(33)47)26-7-5-24(34)30(41-26)29(35)22-4-8-27(48-2)39-17-22/h3-8,17-18,21,35H,9-16,19-20,34H2,1-2H3,(H2,36,37,40)/b35-29+/t33-/m0/s1
InChIKeyVGOGHHZJEYGKAT-NZGVKZQOSA-N
XLogP1.02
TPSA195.61 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 6-[4-[2-[(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide?
The IUPAC name of 6-[4-[2-[(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide (CID 153045685) is 6-[4-[2-[(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide.
What is the SMILES notation for 6-[4-[2-[(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide?
The canonical SMILES for 6-[4-[2-[(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide is [H]/N=C(\c1ccc(OC)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(/C(N)=N/C=N/C)cn5)CC4)C3)C2=O)ccc1N.
What is the InChIKey of 6-[4-[2-[(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide?
The InChIKey is VGOGHHZJEYGKAT-NZGVKZQOSA-N. The full InChI is InChI=1S/C33H40N12O3/c1-37-21-40-31(36)23-3-6-25(38-18-23)43-13-15-44(16-14-43)28(46)19-42-11-9-33(20-42)10-12-45(32(33)47)26-7-5-24(34)30(41-26)29(35)22-4-8-27(48-2)39-17-22/h3-8,17-18,21,35H,9-16,19-20,34H2,1-2H3,(H2,36,37,40)/b35-29+/t33-/m0/s1.
What are the key properties of 6-[4-[2-[(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide?
6-[4-[2-[(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide has a molecular weight of 652.76 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide is sourced from PubChem (CID 153045685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).