(5S,6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde

C26H30N2O2 — CID 139562016

IUPAC(5S,6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde
SMILESC[C@@]1([C@H]2CC[C@]3(C)C(c4ccccc4)=CC[C@H]3[C@@H]2C=O)Cc2cn[nH]c2C[C@@H]1C=O
InChIInChI=1S/C26H30N2O2/c1-25-11-10-23(26(2)13-18-14-27-28-24(18)12-19(26)15-29)20(16-30)22(25)9-8-21(25)17-6-4-3-5-7-17/h3-8,14-16,19-20,22-23H,9-13H2,1-2H3,(H,27,28)/t19-,20+,22+,23+,25-,26-/m1/s1
InChIKeyHUSSDASLYKHQDF-VLRDNYSDSA-N
MW402.54 g/mol
LogP4.66
Rot. Bonds4

About (5S,6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde

(5S,6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde (PubChem CID 139562016) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (5S,6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde.

Molecular Properties

Compound Name(5S,6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde
PubChem CID139562016
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name(5S,6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde
SMILESC[C@@]1([C@H]2CC[C@]3(C)C(c4ccccc4)=CC[C@H]3[C@@H]2C=O)Cc2cn[nH]c2C[C@@H]1C=O
InChIInChI=1S/C26H30N2O2/c1-25-11-10-23(26(2)13-18-14-27-28-24(18)12-19(26)15-29)20(16-30)22(25)9-8-21(25)17-6-4-3-5-7-17/h3-8,14-16,19-20,22-23H,9-13H2,1-2H3,(H,27,28)/t19-,20+,22+,23+,25-,26-/m1/s1
InChIKeyHUSSDASLYKHQDF-VLRDNYSDSA-N
XLogP4.66
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde?
The IUPAC name of (5S,6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde (CID 139562016) is (5S,6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde.
What is the SMILES notation for (5S,6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde?
The canonical SMILES for (5S,6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde is C[C@@]1([C@H]2CC[C@]3(C)C(c4ccccc4)=CC[C@H]3[C@@H]2C=O)Cc2cn[nH]c2C[C@@H]1C=O.
What is the InChIKey of (5S,6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde?
The InChIKey is HUSSDASLYKHQDF-VLRDNYSDSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-25-11-10-23(26(2)13-18-14-27-28-24(18)12-19(26)15-29)20(16-30)22(25)9-8-21(25)17-6-4-3-5-7-17/h3-8,14-16,19-20,22-23H,9-13H2,1-2H3,(H,27,28)/t19-,20+,22+,23+,25-,26-/m1/s1.
What are the key properties of (5S,6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde?
(5S,6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde has a molecular weight of 402.54 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde is sourced from PubChem (CID 139562016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).