[[4-[(Z)-1-amino-3-phenyliminoprop-1-enyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]-[(6S)-11-oxo-5-oxoniospiro[5.5]undec-4-en-4-yl]methylidene]azanium

C33H42N6O3+2 — CID 168910735

About [[4-[(Z)-1-amino-3-phenyliminoprop-1-enyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]-[(6S)-11-oxo-5-oxoniospiro[5.5]undec-4-en-4-yl]methylidene]azanium

[[4-[(Z)-1-amino-3-phenyliminoprop-1-enyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]-[(6S)-11-oxo-5-oxoniospiro[5.5]undec-4-en-4-yl]methylidene]azanium (PubChem CID 168910735) has the molecular formula C33H42N6O3+2 and a molecular weight of 570.74 g/mol. Its IUPAC name is [[4-[(Z)-1-amino-3-phenyliminoprop-1-enyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]-[(6S)-11-oxo-5-oxoniospiro[5.5]undec-4-en-4-yl]methylidene]azanium.

Molecular Properties

• Compound Name: [[4-[(Z)-1-amino-3-phenyliminoprop-1-enyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]-[(6S)-11-oxo-5-oxoniospiro[5.5]undec-4-en-4-yl]methylidene]azanium
• PubChem CID: 168910735
• Molecular Formula: C33H42N6O3+2
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.33
• IUPAC Name: [[4-[(Z)-1-amino-3-phenyliminoprop-1-enyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]-[(6S)-11-oxo-5-oxoniospiro[5.5]undec-4-en-4-yl]methylidene]azanium
• SMILES: C=C[C@H](Oc1cc(/C(N)=C/C=N/c2ccccc2)nc(C(=[NH2+])C2=C([OH2+])[C@]3(CCCCC3=O)CCC2)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C33H40N6O3/c1-3-27(26-14-10-20-39(26)2)42-29-21-25(24(34)16-19-36-22-11-5-4-6-12-22)37-32(38-29)30(35)23-13-9-18-33(31(23)41)17-8-7-15-28(33)40/h3-6,11-12,16,19,21,26-27,35,41H,1,7-10,13-15,17-18,20,34H2,2H3/p+2/b24-16-,35-30?,36-19+/t26-,27-,33+/m0/s1
• InChIKey: JSYGLYFSGSJKFP-BSRDRQHJSA-P
• XLogP: 3.05
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[(Z)-1-amino-3-phenyliminoprop-1-enyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]-[(6S)-11-oxo-5-oxoniospiro[5.5]undec-4-en-4-yl]methylidene]azanium?

The IUPAC name of [[4-[(Z)-1-amino-3-phenyliminoprop-1-enyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]-[(6S)-11-oxo-5-oxoniospiro[5.5]undec-4-en-4-yl]methylidene]azanium (CID 168910735) is [[4-[(Z)-1-amino-3-phenyliminoprop-1-enyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]-[(6S)-11-oxo-5-oxoniospiro[5.5]undec-4-en-4-yl]methylidene]azanium.

What is the SMILES notation for [[4-[(Z)-1-amino-3-phenyliminoprop-1-enyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]-[(6S)-11-oxo-5-oxoniospiro[5.5]undec-4-en-4-yl]methylidene]azanium?

The canonical SMILES for [[4-[(Z)-1-amino-3-phenyliminoprop-1-enyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]-[(6S)-11-oxo-5-oxoniospiro[5.5]undec-4-en-4-yl]methylidene]azanium is C=C[C@H](Oc1cc(/C(N)=C/C=N/c2ccccc2)nc(C(=[NH2+])C2=C([OH2+])[C@]3(CCCCC3=O)CCC2)n1)[C@@H]1CCCN1C.

What is the InChIKey of [[4-[(Z)-1-amino-3-phenyliminoprop-1-enyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]-[(6S)-11-oxo-5-oxoniospiro[5.5]undec-4-en-4-yl]methylidene]azanium?

The InChIKey is JSYGLYFSGSJKFP-BSRDRQHJSA-P. The full InChI is InChI=1S/C33H40N6O3/c1-3-27(26-14-10-20-39(26)2)42-29-21-25(24(34)16-19-36-22-11-5-4-6-12-22)37-32(38-29)30(35)23-13-9-18-33(31(23)41)17-8-7-15-28(33)40/h3-6,11-12,16,19,21,26-27,35,41H,1,7-10,13-15,17-18,20,34H2,2H3/p+2/b24-16-,35-30?,36-19+/t26-,27-,33+/m0/s1.

What are the key properties of [[4-[(Z)-1-amino-3-phenyliminoprop-1-enyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]-[(6S)-11-oxo-5-oxoniospiro[5.5]undec-4-en-4-yl]methylidene]azanium?

[[4-[(Z)-1-amino-3-phenyliminoprop-1-enyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]-[(6S)-11-oxo-5-oxoniospiro[5.5]undec-4-en-4-yl]methylidene]azanium has a molecular weight of 570.74 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(Z)-1-amino-3-phenyliminoprop-1-enyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]-[(6S)-11-oxo-5-oxoniospiro[5.5]undec-4-en-4-yl]methylidene]azanium is sourced from PubChem (CID 168910735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).