6-hydroxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

C26H30N2O2 — CID 10949445

IUPAC6-hydroxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2ccc(O)c3c2C1(CCCCN1CC=C(c2ccccc2)CC1)CCC3
InChIInChI=1S/C26H30N2O2/c29-23-11-10-22-24-21(23)9-6-15-26(24,25(30)27-22)14-4-5-16-28-17-12-20(13-18-28)19-7-2-1-3-8-19/h1-3,7-8,10-12,29H,4-6,9,13-18H2,(H,27,30)
InChIKeyNPUZNBQJTXDJJT-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.88
Rot. Bonds6

About 6-hydroxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

6-hydroxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 10949445) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 6-hydroxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name6-hydroxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID10949445
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name6-hydroxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2ccc(O)c3c2C1(CCCCN1CC=C(c2ccccc2)CC1)CCC3
InChIInChI=1S/C26H30N2O2/c29-23-11-10-22-24-21(23)9-6-15-26(24,25(30)27-22)14-4-5-16-28-17-12-20(13-18-28)19-7-2-1-3-8-19/h1-3,7-8,10-12,29H,4-6,9,13-18H2,(H,27,30)
InChIKeyNPUZNBQJTXDJJT-UHFFFAOYSA-N
XLogP4.88
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 6-hydroxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 10949445) is 6-hydroxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 6-hydroxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 6-hydroxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is O=C1Nc2ccc(O)c3c2C1(CCCCN1CC=C(c2ccccc2)CC1)CCC3.
What is the InChIKey of 6-hydroxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is NPUZNBQJTXDJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c29-23-11-10-22-24-21(23)9-6-15-26(24,25(30)27-22)14-4-5-16-28-17-12-20(13-18-28)19-7-2-1-3-8-19/h1-3,7-8,10-12,29H,4-6,9,13-18H2,(H,27,30).
What are the key properties of 6-hydroxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
6-hydroxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 402.54 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 10949445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).