2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

C28H35N7O3 — CID 167231222

About 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 167231222) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 167231222
• Molecular Formula: C28H35N7O3
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.28
• IUPAC Name: 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
• SMILES: [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)C4CCN(c5ncccn5)CC4)CC3)C2=O)cc1OC
• InChI: InChI=1S/C28H35N7O3/c1-38-24-17-22(3-4-23(24)21(18-29)19-30)35-16-9-28(26(35)37)7-14-33(15-8-28)25(36)20-5-12-34(13-6-20)27-31-10-2-11-32-27/h2-4,10-11,17-20,29H,5-9,12-16,30H2,1H3/b21-19+,29-18+
• InChIKey: QBLQVYSHEMDMOD-GPTKEVBCSA-N
• XLogP: 2.70
• TPSA: 128.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (CID 167231222) is 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is [H]/N=C/C(=C\N)c1ccc(N2CCC3(CCN(C(=O)C4CCN(c5ncccn5)CC4)CC3)C2=O)cc1OC.

What is the InChIKey of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is QBLQVYSHEMDMOD-GPTKEVBCSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-38-24-17-22(3-4-23(24)21(18-29)19-30)35-16-9-28(26(35)37)7-14-33(15-8-28)25(36)20-5-12-34(13-6-20)27-31-10-2-11-32-27/h2-4,10-11,17-20,29H,5-9,12-16,30H2,1H3/b21-19+,29-18+.

What are the key properties of 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 517.63 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-methoxyphenyl]-8-(1-pyrimidin-2-ylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 167231222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).