[[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-(6-propan-2-yloxy-3-pyridinyl)methylidene]azanium

C36H44N11O3+ — CID 145165546

IUPAC[[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-(6-propan-2-yloxy-3-pyridinyl)methylidene]azanium
SMILESCC(C)Oc1ccc(C(=[NH2+])c2nc(N3CC[C@]4(CCN(CC(=O)N5CCN(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)C3=O)ccc2N)cn1
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/p+1/t36-/m0/s1
InChIKeyVFSNQNZATQWXKH-BHVANESWSA-O
MW678.82 g/mol
LogP1.02
Rot. Bonds9

About [[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-(6-propan-2-yloxy-3-pyridinyl)methylidene]azanium

[[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-(6-propan-2-yloxy-3-pyridinyl)methylidene]azanium (PubChem CID 145165546) has the molecular formula C36H44N11O3+ and a molecular weight of 678.82 g/mol. Its IUPAC name is [[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-(6-propan-2-yloxy-3-pyridinyl)methylidene]azanium.

Molecular Properties

Compound Name[[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-(6-propan-2-yloxy-3-pyridinyl)methylidene]azanium
PubChem CID145165546
Molecular FormulaC36H44N11O3+
Molecular Weight678.82 g/mol
Exact Mass678.36
IUPAC Name[[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-(6-propan-2-yloxy-3-pyridinyl)methylidene]azanium
SMILESCC(C)Oc1ccc(C(=[NH2+])c2nc(N3CC[C@]4(CCN(CC(=O)N5CCN(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)C3=O)ccc2N)cn1
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/p+1/t36-/m0/s1
InChIKeyVFSNQNZATQWXKH-BHVANESWSA-O
XLogP1.02
TPSA164.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-(6-propan-2-yloxy-3-pyridinyl)methylidene]azanium?
The IUPAC name of [[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-(6-propan-2-yloxy-3-pyridinyl)methylidene]azanium (CID 145165546) is [[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-(6-propan-2-yloxy-3-pyridinyl)methylidene]azanium.
What is the SMILES notation for [[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-(6-propan-2-yloxy-3-pyridinyl)methylidene]azanium?
The canonical SMILES for [[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-(6-propan-2-yloxy-3-pyridinyl)methylidene]azanium is CC(C)Oc1ccc(C(=[NH2+])c2nc(N3CC[C@]4(CCN(CC(=O)N5CCN(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)C3=O)ccc2N)cn1.
What is the InChIKey of [[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-(6-propan-2-yloxy-3-pyridinyl)methylidene]azanium?
The InChIKey is VFSNQNZATQWXKH-BHVANESWSA-O. 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/p+1/t36-/m0/s1.
What are the key properties of [[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-(6-propan-2-yloxy-3-pyridinyl)methylidene]azanium?
[[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-(6-propan-2-yloxy-3-pyridinyl)methylidene]azanium has a molecular weight of 678.82 g/mol, XLogP of 1.02, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-(6-propan-2-yloxy-3-pyridinyl)methylidene]azanium is sourced from PubChem (CID 145165546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).