(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 hydrogen

C39H46N8O3 — CID 145165601

About (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 hydrogen

(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 hydrogen (PubChem CID 145165601) has the molecular formula C39H46N8O3 and a molecular weight of 674.85 g/mol. Its IUPAC name is (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 hydrogen.

Molecular Properties

• Compound Name: (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 hydrogen
• PubChem CID: 145165601
• Molecular Formula: C39H46N8O3
• Molecular Weight: 674.85 g/mol
• Exact Mass: 674.37
• IUPAC Name: (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 hydrogen
• SMILES: [H]/N=C(\c1ccc(OC(C)C)nc1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6cn(C)cn6)cc5)CC4)C3)C2=O)ccc1N.[H][H]
• InChI: InChI=1S/C39H44N8O3.H2/c1-26(2)50-35-11-8-30(21-42-35)37(41)32-20-31(9-10-33(32)40)47-19-15-39(38(47)49)14-18-45(24-39)23-36(48)46-16-12-28(13-17-46)27-4-6-29(7-5-27)34-22-44(3)25-43-34;/h4-12,20-22,25-26,41H,13-19,23-24,40H2,1-3H3;1H/b41-37+;/t39-;/m0./s1
• InChIKey: SWIJVXIZFQHBQI-ULGKHXTOSA-N
• XLogP: 5.26
• TPSA: 133.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.85
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 hydrogen?

The IUPAC name of (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 hydrogen (CID 145165601) is (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 hydrogen.

What is the SMILES notation for (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 hydrogen?

The canonical SMILES for (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 hydrogen is [H]/N=C(\c1ccc(OC(C)C)nc1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6cn(C)cn6)cc5)CC4)C3)C2=O)ccc1N.[H][H].

What is the InChIKey of (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 hydrogen?

The InChIKey is SWIJVXIZFQHBQI-ULGKHXTOSA-N. The full InChI is InChI=1S/C39H44N8O3.H2/c1-26(2)50-35-11-8-30(21-42-35)37(41)32-20-31(9-10-33(32)40)47-19-15-39(38(47)49)14-18-45(24-39)23-36(48)46-16-12-28(13-17-46)27-4-6-29(7-5-27)34-22-44(3)25-43-34;/h4-12,20-22,25-26,41H,13-19,23-24,40H2,1-3H3;1H/b41-37+;/t39-;/m0./s1.

What are the key properties of (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 hydrogen?

(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 hydrogen has a molecular weight of 674.85 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 hydrogen is sourced from PubChem (CID 145165601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).