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

C39H47N9O3 — CID 145165575

About (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-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-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen (PubChem CID 145165575) has the molecular formula C39H47N9O3 and a molecular weight of 689.87 g/mol. Its IUPAC name is (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-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-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen
• PubChem CID: 145165575
• Molecular Formula: C39H47N9O3
• Molecular Weight: 689.87 g/mol
• Exact Mass: 689.38
• IUPAC Name: (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-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(-c6ncn(CC)n6)cc5)CC4)C3)C2=O)ccc1N.[H][H]
• InChI: InChI=1S/C39H45N9O3.H2/c1-4-47-25-43-37(44-47)29-7-5-27(6-8-29)28-13-17-46(18-14-28)35(49)23-45-19-15-39(24-45)16-20-48(38(39)50)31-10-11-33(40)32(21-31)36(41)30-9-12-34(42-22-30)51-26(2)3;/h5-13,21-22,25-26,41H,4,14-20,23-24,40H2,1-3H3;1H/b41-36+;/t39-;/m0./s1
• InChIKey: XOLNCIQTKSXAQZ-PZZZYJDVSA-N
• XLogP: 5.14
• TPSA: 146.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.87
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-ethyl-1,2,4-triazol-3-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-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen (CID 145165575) is (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-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-ethyl-1,2,4-triazol-3-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-ethyl-1,2,4-triazol-3-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(-c6ncn(CC)n6)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-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen?

The InChIKey is XOLNCIQTKSXAQZ-PZZZYJDVSA-N. The full InChI is InChI=1S/C39H45N9O3.H2/c1-4-47-25-43-37(44-47)29-7-5-27(6-8-29)28-13-17-46(18-14-28)35(49)23-45-19-15-39(24-45)16-20-48(38(39)50)31-10-11-33(40)32(21-31)36(41)30-9-12-34(42-22-30)51-26(2)3;/h5-13,21-22,25-26,41H,4,14-20,23-24,40H2,1-3H3;1H/b41-36+;/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-ethyl-1,2,4-triazol-3-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-ethyl-1,2,4-triazol-3-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 689.87 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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-ethyl-1,2,4-triazol-3-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 145165575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).