5-chloro-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

C32H27ClN2O6 — CID 135361358

IUPAC5-chloro-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
SMILESCOc1nc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4nc(OC)c(C=O)cc4Cl)cccc32)ccc1C=O
InChIInChI=1S/C32H27ClN2O6/c1-38-30-18(16-36)9-14-29(34-30)40-27-12-10-22-20(5-3-7-24(22)27)21-6-4-8-25-23(21)11-13-28(25)41-32-26(33)15-19(17-37)31(35-32)39-2/h3-9,14-17,27-28H,10-13H2,1-2H3/t27-,28-/m0/s1
InChIKeyKHESVRKLBVKISQ-NSOVKSMOSA-N
MW571.03 g/mol
LogP6.57
Rot. Bonds9

About 5-chloro-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

5-chloro-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 135361358) has the molecular formula C32H27ClN2O6 and a molecular weight of 571.03 g/mol. Its IUPAC name is 5-chloro-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 Name5-chloro-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 CID135361358
Molecular FormulaC32H27ClN2O6
Molecular Weight571.03 g/mol
Exact Mass570.16
IUPAC Name5-chloro-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
SMILESCOc1nc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4nc(OC)c(C=O)cc4Cl)cccc32)ccc1C=O
InChIInChI=1S/C32H27ClN2O6/c1-38-30-18(16-36)9-14-29(34-30)40-27-12-10-22-20(5-3-7-24(22)27)21-6-4-8-25-23(21)11-13-28(25)41-32-26(33)15-19(17-37)31(35-32)39-2/h3-9,14-17,27-28H,10-13H2,1-2H3/t27-,28-/m0/s1
InChIKeyKHESVRKLBVKISQ-NSOVKSMOSA-N
XLogP6.57
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.03
LogP ≤ 56.57
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 5-chloro-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 5-chloro-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 135361358) is 5-chloro-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 5-chloro-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 5-chloro-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]5Oc4nc(OC)c(C=O)cc4Cl)cccc32)ccc1C=O.
What is the InChIKey of 5-chloro-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 KHESVRKLBVKISQ-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H27ClN2O6/c1-38-30-18(16-36)9-14-29(34-30)40-27-12-10-22-20(5-3-7-24(22)27)21-6-4-8-25-23(21)11-13-28(25)41-32-26(33)15-19(17-37)31(35-32)39-2/h3-9,14-17,27-28H,10-13H2,1-2H3/t27-,28-/m0/s1.
What are the key properties of 5-chloro-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?
5-chloro-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 571.03 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-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 135361358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).