4-[4-[(9aR)-8-[3-(3,4-dihydropyridin-2-yl)phenyl]-9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-9b-methyl-8-(3-pyridin-2-ylphenyl)-4aH-[1]benzofuro[3,2-b]pyridine

C51H38N4O2 — CID 146805169

IUPAC4-[4-[(9aR)-8-[3-(3,4-dihydropyridin-2-yl)phenyl]-9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-9b-methyl-8-(3-pyridin-2-ylphenyl)-4aH-[1]benzofuro[3,2-b]pyridine
SMILESCC12N=CC=C(c3ccc(-c4ccnc5c4OC4=CC=C(c6cccc(C7=NC=CCC7)c6)C[C@@H]45)cc3)C1Oc1ccc(-c3cccc(-c4ccccn4)c3)cc12
InChIInChI=1S/C51H38N4O2/c1-51-43-31-37(35-9-7-11-39(29-35)45-13-3-5-25-53-45)19-21-47(43)57-50(51)41(23-27-55-51)33-16-14-32(15-17-33)40-22-26-54-48-42-30-36(18-20-46(42)56-49(40)48)34-8-6-10-38(28-34)44-12-2-4-24-52-44/h3-11,13-29,31,42,50H,2,12,30H2,1H3/t42-,50?,51?/m0/s1
InChIKeyRYWQAPPGAHCHMO-BXRXKBGOSA-N
MW738.89 g/mol
LogP11.57
Rot. Bonds6

About 4-[4-[(9aR)-8-[3-(3,4-dihydropyridin-2-yl)phenyl]-9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-9b-methyl-8-(3-pyridin-2-ylphenyl)-4aH-[1]benzofuro[3,2-b]pyridine

4-[4-[(9aR)-8-[3-(3,4-dihydropyridin-2-yl)phenyl]-9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-9b-methyl-8-(3-pyridin-2-ylphenyl)-4aH-[1]benzofuro[3,2-b]pyridine (PubChem CID 146805169) has the molecular formula C51H38N4O2 and a molecular weight of 738.89 g/mol. Its IUPAC name is 4-[4-[(9aR)-8-[3-(3,4-dihydropyridin-2-yl)phenyl]-9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-9b-methyl-8-(3-pyridin-2-ylphenyl)-4aH-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name4-[4-[(9aR)-8-[3-(3,4-dihydropyridin-2-yl)phenyl]-9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-9b-methyl-8-(3-pyridin-2-ylphenyl)-4aH-[1]benzofuro[3,2-b]pyridine
PubChem CID146805169
Molecular FormulaC51H38N4O2
Molecular Weight738.89 g/mol
Exact Mass738.30
IUPAC Name4-[4-[(9aR)-8-[3-(3,4-dihydropyridin-2-yl)phenyl]-9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-9b-methyl-8-(3-pyridin-2-ylphenyl)-4aH-[1]benzofuro[3,2-b]pyridine
SMILESCC12N=CC=C(c3ccc(-c4ccnc5c4OC4=CC=C(c6cccc(C7=NC=CCC7)c6)C[C@@H]45)cc3)C1Oc1ccc(-c3cccc(-c4ccccn4)c3)cc12
InChIInChI=1S/C51H38N4O2/c1-51-43-31-37(35-9-7-11-39(29-35)45-13-3-5-25-53-45)19-21-47(43)57-50(51)41(23-27-55-51)33-16-14-32(15-17-33)40-22-26-54-48-42-30-36(18-20-46(42)56-49(40)48)34-8-6-10-38(28-34)44-12-2-4-24-52-44/h3-11,13-29,31,42,50H,2,12,30H2,1H3/t42-,50?,51?/m0/s1
InChIKeyRYWQAPPGAHCHMO-BXRXKBGOSA-N
XLogP11.57
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(9aR)-8-[3-(3,4-dihydropyridin-2-yl)phenyl]-9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-9b-methyl-8-(3-pyridin-2-ylphenyl)-4aH-[1]benzofuro[3,2-b]pyridine with MolForge

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Related Compounds

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2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine
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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(9aR)-8-[3-(3,4-dihydropyridin-2-yl)phenyl]-9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-9b-methyl-8-(3-pyridin-2-ylphenyl)-4aH-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 4-[4-[(9aR)-8-[3-(3,4-dihydropyridin-2-yl)phenyl]-9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-9b-methyl-8-(3-pyridin-2-ylphenyl)-4aH-[1]benzofuro[3,2-b]pyridine (CID 146805169) is 4-[4-[(9aR)-8-[3-(3,4-dihydropyridin-2-yl)phenyl]-9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-9b-methyl-8-(3-pyridin-2-ylphenyl)-4aH-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 4-[4-[(9aR)-8-[3-(3,4-dihydropyridin-2-yl)phenyl]-9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-9b-methyl-8-(3-pyridin-2-ylphenyl)-4aH-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 4-[4-[(9aR)-8-[3-(3,4-dihydropyridin-2-yl)phenyl]-9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-9b-methyl-8-(3-pyridin-2-ylphenyl)-4aH-[1]benzofuro[3,2-b]pyridine is CC12N=CC=C(c3ccc(-c4ccnc5c4OC4=CC=C(c6cccc(C7=NC=CCC7)c6)C[C@@H]45)cc3)C1Oc1ccc(-c3cccc(-c4ccccn4)c3)cc12.
What is the InChIKey of 4-[4-[(9aR)-8-[3-(3,4-dihydropyridin-2-yl)phenyl]-9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-9b-methyl-8-(3-pyridin-2-ylphenyl)-4aH-[1]benzofuro[3,2-b]pyridine?
The InChIKey is RYWQAPPGAHCHMO-BXRXKBGOSA-N. The full InChI is InChI=1S/C51H38N4O2/c1-51-43-31-37(35-9-7-11-39(29-35)45-13-3-5-25-53-45)19-21-47(43)57-50(51)41(23-27-55-51)33-16-14-32(15-17-33)40-22-26-54-48-42-30-36(18-20-46(42)56-49(40)48)34-8-6-10-38(28-34)44-12-2-4-24-52-44/h3-11,13-29,31,42,50H,2,12,30H2,1H3/t42-,50?,51?/m0/s1.
What are the key properties of 4-[4-[(9aR)-8-[3-(3,4-dihydropyridin-2-yl)phenyl]-9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-9b-methyl-8-(3-pyridin-2-ylphenyl)-4aH-[1]benzofuro[3,2-b]pyridine?
4-[4-[(9aR)-8-[3-(3,4-dihydropyridin-2-yl)phenyl]-9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-9b-methyl-8-(3-pyridin-2-ylphenyl)-4aH-[1]benzofuro[3,2-b]pyridine has a molecular weight of 738.89 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(9aR)-8-[3-(3,4-dihydropyridin-2-yl)phenyl]-9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-9b-methyl-8-(3-pyridin-2-ylphenyl)-4aH-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 146805169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).