(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methylimidazol-4-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

C38H43N9O3 — CID 154586797

IUPAC(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methylimidazol-4-yl)phenyl]-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(-c6cn(C)cn6)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C38H43N9O3/c1-25(2)50-33-11-8-29(20-41-33)35(40)36-30(39)9-10-32(43-36)47-19-15-38(37(47)49)14-18-45(23-38)22-34(48)46-16-12-27(13-17-46)26-4-6-28(7-5-26)31-21-44(3)24-42-31/h4-12,20-21,24-25,40H,13-19,22-23,39H2,1-3H3/b40-35+/t38-/m0/s1
InChIKeySXROURVJPWDJAJ-YZXOKSCYSA-N
MW673.82 g/mol
LogP4.41
Rot. Bonds9

About (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methylimidazol-4-yl)phenyl]-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-[4-(1-methylimidazol-4-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 154586797) has the molecular formula C38H43N9O3 and a molecular weight of 673.82 g/mol. Its IUPAC name is (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methylimidazol-4-yl)phenyl]-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-[4-(1-methylimidazol-4-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID154586797
Molecular FormulaC38H43N9O3
Molecular Weight673.82 g/mol
Exact Mass673.35
IUPAC Name(5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methylimidazol-4-yl)phenyl]-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(-c6cn(C)cn6)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C38H43N9O3/c1-25(2)50-33-11-8-29(20-41-33)35(40)36-30(39)9-10-32(43-36)47-19-15-38(37(47)49)14-18-45(23-38)22-34(48)46-16-12-27(13-17-46)26-4-6-28(7-5-26)31-21-44(3)24-42-31/h4-12,20-21,24-25,40H,13-19,22-23,39H2,1-3H3/b40-35+/t38-/m0/s1
InChIKeySXROURVJPWDJAJ-YZXOKSCYSA-N
XLogP4.41
TPSA146.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.82
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-methylimidazol-4-yl)phenyl]-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-[4-(1-methylimidazol-4-yl)phenyl]-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-[4-(1-methylimidazol-4-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 154586797) is (5S)-2-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[4-(1-methylimidazol-4-yl)phenyl]-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-[4-(1-methylimidazol-4-yl)phenyl]-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-[4-(1-methylimidazol-4-yl)phenyl]-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(-c6cn(C)cn6)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-methylimidazol-4-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is SXROURVJPWDJAJ-YZXOKSCYSA-N. The full InChI is InChI=1S/C38H43N9O3/c1-25(2)50-33-11-8-29(20-41-33)35(40)36-30(39)9-10-32(43-36)47-19-15-38(37(47)49)14-18-45(23-38)22-34(48)46-16-12-27(13-17-46)26-4-6-28(7-5-26)31-21-44(3)24-42-31/h4-12,20-21,24-25,40H,13-19,22-23,39H2,1-3H3/b40-35+/t38-/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-methylimidazol-4-yl)phenyl]-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-[4-(1-methylimidazol-4-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 673.82 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-methylimidazol-4-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 154586797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).