(5R,6S)-5-[(1S,3aS,4R,5S,7aS)-4-formyl-1-hydroxy-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde

C25H31N3O3 — CID 155789781

IUPAC(5R,6S)-5-[(1S,3aS,4R,5S,7aS)-4-formyl-1-hydroxy-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde
SMILESC[C@]1([C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)c3ccccn3)[C@@H]2C=O)Cc2cn[nH]c2C[C@@H]1C=O
InChIInChI=1S/C25H31N3O3/c1-23(12-16-13-27-28-21(16)11-17(23)14-29)19-6-8-24(2)20(18(19)15-30)7-9-25(24,31)22-5-3-4-10-26-22/h3-5,10,13-15,17-20,31H,6-9,11-12H2,1-2H3,(H,27,28)/t17-,18-,19+,20+,23+,24+,25-/m1/s1
InChIKeyYPNDBWJVNQVMAU-SBEHTTFISA-N
MW421.54 g/mol
LogP3.25
Rot. Bonds4

About (5R,6S)-5-[(1S,3aS,4R,5S,7aS)-4-formyl-1-hydroxy-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde

(5R,6S)-5-[(1S,3aS,4R,5S,7aS)-4-formyl-1-hydroxy-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde (PubChem CID 155789781) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (5R,6S)-5-[(1S,3aS,4R,5S,7aS)-4-formyl-1-hydroxy-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde.

Molecular Properties

Compound Name(5R,6S)-5-[(1S,3aS,4R,5S,7aS)-4-formyl-1-hydroxy-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde
PubChem CID155789781
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(5R,6S)-5-[(1S,3aS,4R,5S,7aS)-4-formyl-1-hydroxy-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde
SMILESC[C@]1([C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)c3ccccn3)[C@@H]2C=O)Cc2cn[nH]c2C[C@@H]1C=O
InChIInChI=1S/C25H31N3O3/c1-23(12-16-13-27-28-21(16)11-17(23)14-29)19-6-8-24(2)20(18(19)15-30)7-9-25(24,31)22-5-3-4-10-26-22/h3-5,10,13-15,17-20,31H,6-9,11-12H2,1-2H3,(H,27,28)/t17-,18-,19+,20+,23+,24+,25-/m1/s1
InChIKeyYPNDBWJVNQVMAU-SBEHTTFISA-N
XLogP3.25
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S)-5-[(1S,3aS,4R,5S,7aS)-4-formyl-1-hydroxy-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[(1S,3aS,4R,5S,7aS)-4-formyl-1-hydroxy-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde?
The IUPAC name of (5R,6S)-5-[(1S,3aS,4R,5S,7aS)-4-formyl-1-hydroxy-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde (CID 155789781) is (5R,6S)-5-[(1S,3aS,4R,5S,7aS)-4-formyl-1-hydroxy-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde.
What is the SMILES notation for (5R,6S)-5-[(1S,3aS,4R,5S,7aS)-4-formyl-1-hydroxy-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde?
The canonical SMILES for (5R,6S)-5-[(1S,3aS,4R,5S,7aS)-4-formyl-1-hydroxy-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde is C[C@]1([C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)c3ccccn3)[C@@H]2C=O)Cc2cn[nH]c2C[C@@H]1C=O.
What is the InChIKey of (5R,6S)-5-[(1S,3aS,4R,5S,7aS)-4-formyl-1-hydroxy-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde?
The InChIKey is YPNDBWJVNQVMAU-SBEHTTFISA-N. The full InChI is InChI=1S/C25H31N3O3/c1-23(12-16-13-27-28-21(16)11-17(23)14-29)19-6-8-24(2)20(18(19)15-30)7-9-25(24,31)22-5-3-4-10-26-22/h3-5,10,13-15,17-20,31H,6-9,11-12H2,1-2H3,(H,27,28)/t17-,18-,19+,20+,23+,24+,25-/m1/s1.
What are the key properties of (5R,6S)-5-[(1S,3aS,4R,5S,7aS)-4-formyl-1-hydroxy-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde?
(5R,6S)-5-[(1S,3aS,4R,5S,7aS)-4-formyl-1-hydroxy-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde has a molecular weight of 421.54 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[(1S,3aS,4R,5S,7aS)-4-formyl-1-hydroxy-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde is sourced from PubChem (CID 155789781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).