(5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-enyl]-2,7-diazaspiro[4.4]nonan-1-one

C33H39N11OS — CID 158385076

About (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-enyl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-enyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 158385076) has the molecular formula C33H39N11OS and a molecular weight of 637.82 g/mol. Its IUPAC name is (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-enyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-enyl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 158385076
• Molecular Formula: C33H39N11OS
• Molecular Weight: 637.82 g/mol
• Exact Mass: 637.31
• IUPAC Name: (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-enyl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: [H]/N=C(\c1ccc(C)nc1)c1nc(N2CC[C@]3(CCN(CC(=C)N4CCC(c5ncc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N
• InChI: InChI=1S/C33H39N11OS/c1-21-4-5-24(16-36-21)28(35)29-25(34)6-7-27(39-29)44-15-11-33(32(44)45)10-14-42(19-33)18-22(2)43-12-8-23(9-13-43)31-37-17-26(46-31)30-38-20-41(3)40-30/h4-7,16-17,20,23,35H,2,8-15,18-19,34H2,1,3H3/b35-28+/t33-/m0/s1
• InChIKey: XVJJPHHZZRUFIF-IQGUZNRDSA-N
• XLogP: 3.86
• TPSA: 146.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.82
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-enyl]-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-enyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 158385076) is (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-enyl]-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-enyl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-enyl]-2,7-diazaspiro[4.4]nonan-1-one is [H]/N=C(\c1ccc(C)nc1)c1nc(N2CC[C@]3(CCN(CC(=C)N4CCC(c5ncc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N.

What is the InChIKey of (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-enyl]-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is XVJJPHHZZRUFIF-IQGUZNRDSA-N. The full InChI is InChI=1S/C33H39N11OS/c1-21-4-5-24(16-36-21)28(35)29-25(34)6-7-27(39-29)44-15-11-33(32(44)45)10-14-42(19-33)18-22(2)43-12-8-23(9-13-43)31-37-17-26(46-31)30-38-20-41(3)40-30/h4-7,16-17,20,23,35H,2,8-15,18-19,34H2,1,3H3/b35-28+/t33-/m0/s1.

What are the key properties of (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-enyl]-2,7-diazaspiro[4.4]nonan-1-one?

(5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-enyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 637.82 g/mol, XLogP of 3.86, 8 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-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-enyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 158385076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).