cyclopropanecarboxamide;ethane;hydroxy-[(1Z,3Z)-6-[1-oxo-8-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]hexa-1,3-dienyl]azanium

C29H47N4O3+ — CID 142987916

IUPACcyclopropanecarboxamide;ethane;hydroxy-[(1Z,3Z)-6-[1-oxo-8-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]hexa-1,3-dienyl]azanium
SMILESCC.NC(=O)C1CC1.O=C1N(CC/C=C\C=C/[NH2+]O)CCC12CCN(CCCc1ccccc1)CC2
InChIInChI=1S/C23H33N3O2.C4H7NO.C2H6/c27-22-23(14-20-26(22)17-7-2-1-6-15-24-28)12-18-25(19-13-23)16-8-11-21-9-4-3-5-10-21;5-4(6)3-1-2-3;1-2/h1-6,9-10,15,24,28H,7-8,11-14,16-20H2;3H,1-2H2,(H2,5,6);1-2H3/p+1/b2-1-,15-6-;;
InChIKeyUIYPONYOWLOFLT-PCINKXFVSA-O
MW499.72 g/mol
LogP3.25
Rot. Bonds10

About cyclopropanecarboxamide;ethane;hydroxy-[(1Z,3Z)-6-[1-oxo-8-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]hexa-1,3-dienyl]azanium

cyclopropanecarboxamide;ethane;hydroxy-[(1Z,3Z)-6-[1-oxo-8-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]hexa-1,3-dienyl]azanium (PubChem CID 142987916) has the molecular formula C29H47N4O3+ and a molecular weight of 499.72 g/mol. Its IUPAC name is cyclopropanecarboxamide;ethane;hydroxy-[(1Z,3Z)-6-[1-oxo-8-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]hexa-1,3-dienyl]azanium.

Molecular Properties

Compound Namecyclopropanecarboxamide;ethane;hydroxy-[(1Z,3Z)-6-[1-oxo-8-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]hexa-1,3-dienyl]azanium
PubChem CID142987916
Molecular FormulaC29H47N4O3+
Molecular Weight499.72 g/mol
Exact Mass499.36
IUPAC Namecyclopropanecarboxamide;ethane;hydroxy-[(1Z,3Z)-6-[1-oxo-8-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]hexa-1,3-dienyl]azanium
SMILESCC.NC(=O)C1CC1.O=C1N(CC/C=C\C=C/[NH2+]O)CCC12CCN(CCCc1ccccc1)CC2
InChIInChI=1S/C23H33N3O2.C4H7NO.C2H6/c27-22-23(14-20-26(22)17-7-2-1-6-15-24-28)12-18-25(19-13-23)16-8-11-21-9-4-3-5-10-21;5-4(6)3-1-2-3;1-2/h1-6,9-10,15,24,28H,7-8,11-14,16-20H2;3H,1-2H2,(H2,5,6);1-2H3/p+1/b2-1-,15-6-;;
InChIKeyUIYPONYOWLOFLT-PCINKXFVSA-O
XLogP3.25
TPSA103.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.72
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropanecarboxamide;ethane;hydroxy-[(1Z,3Z)-6-[1-oxo-8-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]hexa-1,3-dienyl]azanium?
The IUPAC name of cyclopropanecarboxamide;ethane;hydroxy-[(1Z,3Z)-6-[1-oxo-8-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]hexa-1,3-dienyl]azanium (CID 142987916) is cyclopropanecarboxamide;ethane;hydroxy-[(1Z,3Z)-6-[1-oxo-8-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]hexa-1,3-dienyl]azanium.
What is the SMILES notation for cyclopropanecarboxamide;ethane;hydroxy-[(1Z,3Z)-6-[1-oxo-8-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]hexa-1,3-dienyl]azanium?
The canonical SMILES for cyclopropanecarboxamide;ethane;hydroxy-[(1Z,3Z)-6-[1-oxo-8-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]hexa-1,3-dienyl]azanium is CC.NC(=O)C1CC1.O=C1N(CC/C=C\C=C/[NH2+]O)CCC12CCN(CCCc1ccccc1)CC2.
What is the InChIKey of cyclopropanecarboxamide;ethane;hydroxy-[(1Z,3Z)-6-[1-oxo-8-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]hexa-1,3-dienyl]azanium?
The InChIKey is UIYPONYOWLOFLT-PCINKXFVSA-O. The full InChI is InChI=1S/C23H33N3O2.C4H7NO.C2H6/c27-22-23(14-20-26(22)17-7-2-1-6-15-24-28)12-18-25(19-13-23)16-8-11-21-9-4-3-5-10-21;5-4(6)3-1-2-3;1-2/h1-6,9-10,15,24,28H,7-8,11-14,16-20H2;3H,1-2H2,(H2,5,6);1-2H3/p+1/b2-1-,15-6-;;.
What are the key properties of cyclopropanecarboxamide;ethane;hydroxy-[(1Z,3Z)-6-[1-oxo-8-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]hexa-1,3-dienyl]azanium?
cyclopropanecarboxamide;ethane;hydroxy-[(1Z,3Z)-6-[1-oxo-8-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]hexa-1,3-dienyl]azanium has a molecular weight of 499.72 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarboxamide;ethane;hydroxy-[(1Z,3Z)-6-[1-oxo-8-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]hexa-1,3-dienyl]azanium is sourced from PubChem (CID 142987916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).