(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-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

C35H40N10O3S — CID 154586831

IUPAC(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-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(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C35H40N10O3S/c1-22(2)48-29-9-4-24(18-38-29)31(37)32-25(36)5-8-28(40-32)45-17-13-35(34(45)47)12-16-43(20-35)19-30(46)44-14-10-23(11-15-44)26-6-7-27(49-26)33-39-21-42(3)41-33/h4-10,18,21-22,37H,11-17,19-20,36H2,1-3H3/b37-31+/t35-/m0/s1
InChIKeyXSIQUOMAHBOYAE-SOYLYEQHSA-N
MW680.84 g/mol
LogP3.86
Rot. Bonds9

About (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-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-propan-2-yloxypyridine-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 154586831) has the molecular formula C35H40N10O3S and a molecular weight of 680.84 g/mol. Its IUPAC name is (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-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-propan-2-yloxypyridine-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 CID154586831
Molecular FormulaC35H40N10O3S
Molecular Weight680.84 g/mol
Exact Mass680.30
IUPAC Name(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-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(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C35H40N10O3S/c1-22(2)48-29-9-4-24(18-38-29)31(37)32-25(36)5-8-28(40-32)45-17-13-35(34(45)47)12-16-43(20-35)19-30(46)44-14-10-23(11-15-44)26-6-7-27(49-26)33-39-21-42(3)41-33/h4-10,18,21-22,37H,11-17,19-20,36H2,1-3H3/b37-31+/t35-/m0/s1
InChIKeyXSIQUOMAHBOYAE-SOYLYEQHSA-N
XLogP3.86
TPSA159.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 53.86
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-[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-propan-2-yloxypyridine-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-propan-2-yloxypyridine-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 154586831) is (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-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-propan-2-yloxypyridine-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-propan-2-yloxypyridine-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(C)C)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-propan-2-yloxypyridine-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 XSIQUOMAHBOYAE-SOYLYEQHSA-N. The full InChI is InChI=1S/C35H40N10O3S/c1-22(2)48-29-9-4-24(18-38-29)31(37)32-25(36)5-8-28(40-32)45-17-13-35(34(45)47)12-16-43(20-35)19-30(46)44-14-10-23(11-15-44)26-6-7-27(49-26)33-39-21-42(3)41-33/h4-10,18,21-22,37H,11-17,19-20,36H2,1-3H3/b37-31+/t35-/m0/s1.
What are the key properties of (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-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-propan-2-yloxypyridine-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 680.84 g/mol, XLogP of 3.86, 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-[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 154586831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).