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

C37H49N9O3 — CID 145165658

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

(5S)-7-[2-[4-[4-[[(Z)-2-aminoethenyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-2,7-diazaspiro[4.4]nonan-1-one;azane;molecular hydrogen (PubChem CID 145165658) has the molecular formula C37H49N9O3 and a molecular weight of 667.86 g/mol. Its IUPAC name is (5S)-7-[2-[4-[4-[[(Z)-2-aminoethenyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-2,7-diazaspiro[4.4]nonan-1-one;azane;molecular hydrogen.

Molecular Properties

• Compound Name: (5S)-7-[2-[4-[4-[[(Z)-2-aminoethenyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-2,7-diazaspiro[4.4]nonan-1-one;azane;molecular hydrogen
• PubChem CID: 145165658
• Molecular Formula: C37H49N9O3
• Molecular Weight: 667.86 g/mol
• Exact Mass: 667.40
• IUPAC Name: (5S)-7-[2-[4-[4-[[(Z)-2-aminoethenyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-2,7-diazaspiro[4.4]nonan-1-one;azane;molecular hydrogen
• SMILES: N.[H]/N=C(\c1ccc(OC(C)C)nc1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(N/C=C\N)cc5)CC4)C3)C2=O)ccc1N.[H][H]
• InChI: InChI=1S/C37H44N8O3.H3N.H2/c1-25(2)48-33-10-5-28(22-42-33)35(40)31-21-30(8-9-32(31)39)45-20-14-37(36(45)47)13-19-43(24-37)23-34(46)44-17-11-27(12-18-44)26-3-6-29(7-4-26)41-16-15-38;;/h3-11,15-16,21-22,25,40-41H,12-14,17-20,23-24,38-39H2,1-2H3;1H3;1H/b16-15-,40-35+;;/t37-;;/m0../s1
• InChIKey: BVSXVJFLKWMVSR-XSZQDSLKSA-N
• XLogP: 4.86
• TPSA: 188.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.86
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
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)-7-[2-[4-[4-[[(Z)-2-aminoethenyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-2,7-diazaspiro[4.4]nonan-1-one;azane;molecular hydrogen?

The IUPAC name of (5S)-7-[2-[4-[4-[[(Z)-2-aminoethenyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-2,7-diazaspiro[4.4]nonan-1-one;azane;molecular hydrogen (CID 145165658) is (5S)-7-[2-[4-[4-[[(Z)-2-aminoethenyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-2,7-diazaspiro[4.4]nonan-1-one;azane;molecular hydrogen.

What is the SMILES notation for (5S)-7-[2-[4-[4-[[(Z)-2-aminoethenyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-2,7-diazaspiro[4.4]nonan-1-one;azane;molecular hydrogen?

The canonical SMILES for (5S)-7-[2-[4-[4-[[(Z)-2-aminoethenyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-2,7-diazaspiro[4.4]nonan-1-one;azane;molecular hydrogen is N.[H]/N=C(\c1ccc(OC(C)C)nc1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(N/C=C\N)cc5)CC4)C3)C2=O)ccc1N.[H][H].

What is the InChIKey of (5S)-7-[2-[4-[4-[[(Z)-2-aminoethenyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-2,7-diazaspiro[4.4]nonan-1-one;azane;molecular hydrogen?

The InChIKey is BVSXVJFLKWMVSR-XSZQDSLKSA-N. The full InChI is InChI=1S/C37H44N8O3.H3N.H2/c1-25(2)48-33-10-5-28(22-42-33)35(40)31-21-30(8-9-32(31)39)45-20-14-37(36(45)47)13-19-43(24-37)23-34(46)44-17-11-27(12-18-44)26-3-6-29(7-4-26)41-16-15-38;;/h3-11,15-16,21-22,25,40-41H,12-14,17-20,23-24,38-39H2,1-2H3;1H3;1H/b16-15-,40-35+;;/t37-;;/m0../s1.

What are the key properties of (5S)-7-[2-[4-[4-[[(Z)-2-aminoethenyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-2,7-diazaspiro[4.4]nonan-1-one;azane;molecular hydrogen?

(5S)-7-[2-[4-[4-[[(Z)-2-aminoethenyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-2,7-diazaspiro[4.4]nonan-1-one;azane;molecular hydrogen has a molecular weight of 667.86 g/mol, XLogP of 4.86, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-[2-[4-[4-[[(Z)-2-aminoethenyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-2,7-diazaspiro[4.4]nonan-1-one;azane;molecular hydrogen is sourced from PubChem (CID 145165658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).