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

C37H43N10O3+ — CID 145165649

IUPAC[[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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)N5CC=C(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)C3=O)ccc2N)cn1
InChIInChI=1S/C37H42N10O3/c1-24(2)50-31-11-8-28(20-40-31)33(39)34-29(38)9-10-30(42-34)47-19-15-37(36(47)49)14-18-45(22-37)21-32(48)46-16-12-26(13-17-46)25-4-6-27(7-5-25)35-41-23-44(3)43-35/h4-12,20,23-24,39H,13-19,21-22,38H2,1-3H3/p+1/t37-/m0/s1
InChIKeyJLTWWEYPUDGTJC-QNGWXLTQSA-O
MW675.82 g/mol
LogP1.98
Rot. Bonds9

About [[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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]-3,6-dihydro-2H-pyridin-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 145165649) has the molecular formula C37H43N10O3+ and a molecular weight of 675.82 g/mol. Its IUPAC name is [[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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]-3,6-dihydro-2H-pyridin-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 CID145165649
Molecular FormulaC37H43N10O3+
Molecular Weight675.82 g/mol
Exact Mass675.35
IUPAC Name[[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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)N5CC=C(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)C3=O)ccc2N)cn1
InChIInChI=1S/C37H42N10O3/c1-24(2)50-31-11-8-28(20-40-31)33(39)34-29(38)9-10-30(42-34)47-19-15-37(36(47)49)14-18-45(22-37)21-32(48)46-16-12-26(13-17-46)25-4-6-27(7-5-25)35-41-23-44(3)43-35/h4-12,20,23-24,39H,13-19,21-22,38H2,1-3H3/p+1/t37-/m0/s1
InChIKeyJLTWWEYPUDGTJC-QNGWXLTQSA-O
XLogP1.98
TPSA161.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.82
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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]-3,6-dihydro-2H-pyridin-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]-3,6-dihydro-2H-pyridin-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]-3,6-dihydro-2H-pyridin-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 145165649) is [[3-amino-6-[(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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]-3,6-dihydro-2H-pyridin-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]-3,6-dihydro-2H-pyridin-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)N5CC=C(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]-3,6-dihydro-2H-pyridin-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 JLTWWEYPUDGTJC-QNGWXLTQSA-O. The full InChI is InChI=1S/C37H42N10O3/c1-24(2)50-31-11-8-28(20-40-31)33(39)34-29(38)9-10-30(42-34)47-19-15-37(36(47)49)14-18-45(22-37)21-32(48)46-16-12-26(13-17-46)25-4-6-27(7-5-25)35-41-23-44(3)43-35/h4-12,20,23-24,39H,13-19,21-22,38H2,1-3H3/p+1/t37-/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]-3,6-dihydro-2H-pyridin-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]-3,6-dihydro-2H-pyridin-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 675.82 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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]-3,6-dihydro-2H-pyridin-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 145165649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).