(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

C33H36N10O3S — CID 154586771

IUPAC(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILES[H]/N=C(\c1ccc(OC)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C33H36N10O3S/c1-40-20-37-31(39-40)25-6-5-24(47-25)21-9-13-42(14-10-21)28(44)18-41-15-11-33(19-41)12-16-43(32(33)45)26-7-4-23(34)30(38-26)29(35)22-3-8-27(46-2)36-17-22/h3-9,17,20,35H,10-16,18-19,34H2,1-2H3/b35-29+/t33-/m0/s1
InChIKeyVLGNEWSDSMSYIC-NZGVKZQOSA-N
MW652.79 g/mol
LogP3.09
Rot. Bonds8

About (5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 154586771) has the molecular formula C33H36N10O3S and a molecular weight of 652.79 g/mol. Its IUPAC name is (5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID154586771
Molecular FormulaC33H36N10O3S
Molecular Weight652.79 g/mol
Exact Mass652.27
IUPAC Name(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILES[H]/N=C(\c1ccc(OC)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C33H36N10O3S/c1-40-20-37-31(39-40)25-6-5-24(47-25)21-9-13-42(14-10-21)28(44)18-41-15-11-33(19-41)12-16-43(32(33)45)26-7-4-23(34)30(38-26)29(35)22-3-8-27(46-2)36-17-22/h3-9,17,20,35H,10-16,18-19,34H2,1-2H3/b35-29+/t33-/m0/s1
InChIKeyVLGNEWSDSMSYIC-NZGVKZQOSA-N
XLogP3.09
TPSA159.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 53.09
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-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-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-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 154586771) is (5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is [H]/N=C(\c1ccc(OC)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N.
What is the InChIKey of (5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is VLGNEWSDSMSYIC-NZGVKZQOSA-N. The full InChI is InChI=1S/C33H36N10O3S/c1-40-20-37-31(39-40)25-6-5-24(47-25)21-9-13-42(14-10-21)28(44)18-41-15-11-33(19-41)12-16-43(32(33)45)26-7-4-23(34)30(38-26)29(35)22-3-8-27(46-2)36-17-22/h3-9,17,20,35H,10-16,18-19,34H2,1-2H3/b35-29+/t33-/m0/s1.
What are the key properties of (5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 652.79 g/mol, XLogP of 3.09, 8 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-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 154586771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).