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

C34H33Br2N3O6 — CID 135360852

IUPAC5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[(2-hydroxyethylamino)methyl]-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]5Oc4nc(OC)c(CNCCO)cc4Br)cccc32)c(Br)cc1C=O
InChIInChI=1S/C34H33Br2N3O6/c1-42-31-19(17-37-13-14-40)15-27(35)33(38-31)44-29-11-9-23-21(5-3-7-25(23)29)22-6-4-8-26-24(22)10-12-30(26)45-34-28(36)16-20(18-41)32(39-34)43-2/h3-8,15-16,18,29-30,37,40H,9-14,17H2,1-2H3/t29-,30-/m0/s1
InChIKeyHECTYMKIZYUKCY-KYJUHHDHSA-N
MW739.46 g/mol
LogP6.71
Rot. Bonds12

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

5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[(2-hydroxyethylamino)methyl]-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 135360852) has the molecular formula C34H33Br2N3O6 and a molecular weight of 739.46 g/mol. Its IUPAC name is 5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[(2-hydroxyethylamino)methyl]-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 Name5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[(2-hydroxyethylamino)methyl]-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 CID135360852
Molecular FormulaC34H33Br2N3O6
Molecular Weight739.46 g/mol
Exact Mass737.07
IUPAC Name5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[(2-hydroxyethylamino)methyl]-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]5Oc4nc(OC)c(CNCCO)cc4Br)cccc32)c(Br)cc1C=O
InChIInChI=1S/C34H33Br2N3O6/c1-42-31-19(17-37-13-14-40)15-27(35)33(38-31)44-29-11-9-23-21(5-3-7-25(23)29)22-6-4-8-26-24(22)10-12-30(26)45-34-28(36)16-20(18-41)32(39-34)43-2/h3-8,15-16,18,29-30,37,40H,9-14,17H2,1-2H3/t29-,30-/m0/s1
InChIKeyHECTYMKIZYUKCY-KYJUHHDHSA-N
XLogP6.71
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.46
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[(2-hydroxyethylamino)methyl]-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 5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[(2-hydroxyethylamino)methyl]-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 135360852) is 5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[(2-hydroxyethylamino)methyl]-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 5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[(2-hydroxyethylamino)methyl]-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 5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[(2-hydroxyethylamino)methyl]-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]5Oc4nc(OC)c(CNCCO)cc4Br)cccc32)c(Br)cc1C=O.
What is the InChIKey of 5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[(2-hydroxyethylamino)methyl]-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 HECTYMKIZYUKCY-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H33Br2N3O6/c1-42-31-19(17-37-13-14-40)15-27(35)33(38-31)44-29-11-9-23-21(5-3-7-25(23)29)22-6-4-8-26-24(22)10-12-30(26)45-34-28(36)16-20(18-41)32(39-34)43-2/h3-8,15-16,18,29-30,37,40H,9-14,17H2,1-2H3/t29-,30-/m0/s1.
What are the key properties of 5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[(2-hydroxyethylamino)methyl]-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 739.46 g/mol, XLogP of 6.71, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[[(1S)-4-[(1S)-1-[[3-bromo-5-[(2-hydroxyethylamino)methyl]-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 135360852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).