(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

C36H43N11O3 — CID 145165547

IUPAC(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILES[H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(-c6ncn(C)n6)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C36H43N11O3/c1-24(2)50-30-11-6-26(20-39-30)32(38)33-28(37)9-10-29(41-33)47-15-13-36(35(47)49)12-14-44(22-36)21-31(48)46-18-16-45(17-19-46)27-7-4-25(5-8-27)34-40-23-43(3)42-34/h4-11,20,23-24,38H,12-19,21-22,37H2,1-3H3/b38-32+/t36-/m0/s1
InChIKeyVFSNQNZATQWXKH-GAOKWTDYSA-N
MW677.81 g/mol
LogP2.84
Rot. Bonds9

About (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 145165547) has the molecular formula C36H43N11O3 and a molecular weight of 677.81 g/mol. Its IUPAC name is (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID145165547
Molecular FormulaC36H43N11O3
Molecular Weight677.81 g/mol
Exact Mass677.36
IUPAC Name(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILES[H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(-c6ncn(C)n6)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C36H43N11O3/c1-24(2)50-30-11-6-26(20-39-30)32(38)33-28(37)9-10-29(41-33)47-15-13-36(35(47)49)12-14-44(22-36)21-31(48)46-18-16-45(17-19-46)27-7-4-25(5-8-27)34-40-23-43(3)42-34/h4-11,20,23-24,38H,12-19,21-22,37H2,1-3H3/b38-32+/t36-/m0/s1
InChIKeyVFSNQNZATQWXKH-GAOKWTDYSA-N
XLogP2.84
TPSA162.69 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 145165547) is (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is [H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(-c6ncn(C)n6)cc5)CC4)C3)C2=O)ccc1N.
What is the InChIKey of (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is VFSNQNZATQWXKH-GAOKWTDYSA-N. The full InChI is InChI=1S/C36H43N11O3/c1-24(2)50-30-11-6-26(20-39-30)32(38)33-28(37)9-10-29(41-33)47-15-13-36(35(47)49)12-14-44(22-36)21-31(48)46-18-16-45(17-19-46)27-7-4-25(5-8-27)34-40-23-43(3)42-34/h4-11,20,23-24,38H,12-19,21-22,37H2,1-3H3/b38-32+/t36-/m0/s1.
What are the key properties of (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 677.81 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 145165547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).