6-[[(1S)-4-[(1S)-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde

C32H28N2O6 — CID 135361474

IUPAC6-[[(1S)-4-[(1S)-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4ccc(C=O)c(OC)n4)cccc32)ccc1C=O
InChIInChI=1S/C32H28N2O6/c1-37-31-19(17-35)9-15-29(33-31)39-27-13-11-23-21(5-3-7-25(23)27)22-6-4-8-26-24(22)12-14-28(26)40-30-16-10-20(18-36)32(34-30)38-2/h3-10,15-18,27-28H,11-14H2,1-2H3/t27-,28-/m0/s1
InChIKeyBAVDXBRIOOFRKI-NSOVKSMOSA-N
MW536.58 g/mol
LogP5.92
Rot. Bonds9

About 6-[[(1S)-4-[(1S)-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde

6-[[(1S)-4-[(1S)-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde (PubChem CID 135361474) has the molecular formula C32H28N2O6 and a molecular weight of 536.58 g/mol. Its IUPAC name is 6-[[(1S)-4-[(1S)-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[[(1S)-4-[(1S)-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
PubChem CID135361474
Molecular FormulaC32H28N2O6
Molecular Weight536.58 g/mol
Exact Mass536.19
IUPAC Name6-[[(1S)-4-[(1S)-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4ccc(C=O)c(OC)n4)cccc32)ccc1C=O
InChIInChI=1S/C32H28N2O6/c1-37-31-19(17-35)9-15-29(33-31)39-27-13-11-23-21(5-3-7-25(23)27)22-6-4-8-26-24(22)12-14-28(26)40-30-16-10-20(18-36)32(34-30)38-2/h3-10,15-18,27-28H,11-14H2,1-2H3/t27-,28-/m0/s1
InChIKeyBAVDXBRIOOFRKI-NSOVKSMOSA-N
XLogP5.92
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-4-[(1S)-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
The IUPAC name of 6-[[(1S)-4-[(1S)-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde (CID 135361474) is 6-[[(1S)-4-[(1S)-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde.
What is the SMILES notation for 6-[[(1S)-4-[(1S)-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
The canonical SMILES for 6-[[(1S)-4-[(1S)-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde is COc1nc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4ccc(C=O)c(OC)n4)cccc32)ccc1C=O.
What is the InChIKey of 6-[[(1S)-4-[(1S)-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
The InChIKey is BAVDXBRIOOFRKI-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H28N2O6/c1-37-31-19(17-35)9-15-29(33-31)39-27-13-11-23-21(5-3-7-25(23)27)22-6-4-8-26-24(22)12-14-28(26)40-30-16-10-20(18-36)32(34-30)38-2/h3-10,15-18,27-28H,11-14H2,1-2H3/t27-,28-/m0/s1.
What are the key properties of 6-[[(1S)-4-[(1S)-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
6-[[(1S)-4-[(1S)-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 536.58 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-4-[(1S)-1-[(5-formyl-6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 135361474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).