N-[4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]-2-(10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetamide

C31H30N4O3 — CID 89077989

IUPACN-[4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]-2-(10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetamide
SMILESC=C/C=C\C1=C(C)NC(=O)C12Cc1ccc(NC(=O)Cc3cn4c5c(cccc35)NC(=O)CCC4)cc1C2
InChIInChI=1S/C31H30N4O3/c1-3-4-8-25-19(2)32-30(38)31(25)16-20-11-12-23(14-21(20)17-31)33-28(37)15-22-18-35-13-6-10-27(36)34-26-9-5-7-24(22)29(26)35/h3-5,7-9,11-12,14,18H,1,6,10,13,15-17H2,2H3,(H,32,38)(H,33,37)(H,34,36)/b8-4-
InChIKeyNQCYKRMYSBSKGV-YWEYNIOJSA-N
MW506.61 g/mol
LogP4.79
Rot. Bonds5

About N-[4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]-2-(10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetamide

N-[4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]-2-(10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetamide (PubChem CID 89077989) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]-2-(10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetamide.

Molecular Properties

Compound NameN-[4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]-2-(10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetamide
PubChem CID89077989
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC NameN-[4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]-2-(10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetamide
SMILESC=C/C=C\C1=C(C)NC(=O)C12Cc1ccc(NC(=O)Cc3cn4c5c(cccc35)NC(=O)CCC4)cc1C2
InChIInChI=1S/C31H30N4O3/c1-3-4-8-25-19(2)32-30(38)31(25)16-20-11-12-23(14-21(20)17-31)33-28(37)15-22-18-35-13-6-10-27(36)34-26-9-5-7-24(22)29(26)35/h3-5,7-9,11-12,14,18H,1,6,10,13,15-17H2,2H3,(H,32,38)(H,33,37)(H,34,36)/b8-4-
InChIKeyNQCYKRMYSBSKGV-YWEYNIOJSA-N
XLogP4.79
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]-2-(10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetamide?
The IUPAC name of N-[4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]-2-(10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetamide (CID 89077989) is N-[4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]-2-(10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetamide.
What is the SMILES notation for N-[4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]-2-(10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetamide?
The canonical SMILES for N-[4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]-2-(10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetamide is C=C/C=C\C1=C(C)NC(=O)C12Cc1ccc(NC(=O)Cc3cn4c5c(cccc35)NC(=O)CCC4)cc1C2.
What is the InChIKey of N-[4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]-2-(10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetamide?
The InChIKey is NQCYKRMYSBSKGV-YWEYNIOJSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-3-4-8-25-19(2)32-30(38)31(25)16-20-11-12-23(14-21(20)17-31)33-28(37)15-22-18-35-13-6-10-27(36)34-26-9-5-7-24(22)29(26)35/h3-5,7-9,11-12,14,18H,1,6,10,13,15-17H2,2H3,(H,32,38)(H,33,37)(H,34,36)/b8-4-.
What are the key properties of N-[4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]-2-(10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetamide?
N-[4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]-2-(10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetamide has a molecular weight of 506.61 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]-2-(10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetamide is sourced from PubChem (CID 89077989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).