[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium

C32H45N6O4+ — CID 168910845

IUPAC[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium
SMILESC=C[C@H](Oc1cc(/C(N)=C/C=[NH+]/[C@H]2CCCOC2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C32H44N6O4/c1-3-26(25-11-7-17-38(25)2)42-28-19-24(23(33)13-16-35-21-9-8-18-41-20-21)36-31(37-28)29(34)22-10-6-15-32(30(22)40)14-5-4-12-27(32)39/h3,13,16,19,21,25-26H,1,4-12,14-15,17-18,20,33-34H2,2H3/p+1/b23-13-,29-22-,35-16+/t21-,25-,26-,32+/m0/s1
InChIKeyVOKBCOQRPUABCV-XNLCGYAWSA-O
MW577.75 g/mol
LogP1.69
Rot. Bonds8

About [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium

[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium (PubChem CID 168910845) has the molecular formula C32H45N6O4+ and a molecular weight of 577.75 g/mol. Its IUPAC name is [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium.

Molecular Properties

Compound Name[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium
PubChem CID168910845
Molecular FormulaC32H45N6O4+
Molecular Weight577.75 g/mol
Exact Mass577.35
IUPAC Name[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium
SMILESC=C[C@H](Oc1cc(/C(N)=C/C=[NH+]/[C@H]2CCCOC2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C32H44N6O4/c1-3-26(25-11-7-17-38(25)2)42-28-19-24(23(33)13-16-35-21-9-8-18-41-20-21)36-31(37-28)29(34)22-10-6-15-32(30(22)40)14-5-4-12-27(32)39/h3,13,16,19,21,25-26H,1,4-12,14-15,17-18,20,33-34H2,2H3/p+1/b23-13-,29-22-,35-16+/t21-,25-,26-,32+/m0/s1
InChIKeyVOKBCOQRPUABCV-XNLCGYAWSA-O
XLogP1.69
TPSA147.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.75
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium?
The IUPAC name of [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium (CID 168910845) is [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium.
What is the SMILES notation for [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium?
The canonical SMILES for [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium is C=C[C@H](Oc1cc(/C(N)=C/C=[NH+]/[C@H]2CCCOC2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1CCCN1C.
What is the InChIKey of [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium?
The InChIKey is VOKBCOQRPUABCV-XNLCGYAWSA-O. The full InChI is InChI=1S/C32H44N6O4/c1-3-26(25-11-7-17-38(25)2)42-28-19-24(23(33)13-16-35-21-9-8-18-41-20-21)36-31(37-28)29(34)22-10-6-15-32(30(22)40)14-5-4-12-27(32)39/h3,13,16,19,21,25-26H,1,4-12,14-15,17-18,20,33-34H2,2H3/p+1/b23-13-,29-22-,35-16+/t21-,25-,26-,32+/m0/s1.
What are the key properties of [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium?
[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium has a molecular weight of 577.75 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-4-yl]prop-2-enylidene]-[(3S)-oxan-3-yl]azanium is sourced from PubChem (CID 168910845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).