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

C21H28N2O2 — CID 163465888

IUPAC(6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde
SMILESC=C1CC[C@H]2[C@H](C=O)[C@@H](C3(C)Cc4cn[nH]c4C[C@@H]3C=O)CC[C@]12C
InChIInChI=1S/C21H28N2O2/c1-13-4-5-17-16(12-25)18(6-7-20(13,17)2)21(3)9-14-10-22-23-19(14)8-15(21)11-24/h10-12,15-18H,1,4-9H2,2-3H3,(H,22,23)/t15-,16+,17+,18+,20-,21?/m1/s1
InChIKeyBSNWJIINXFWQDL-QQTDGFGISA-N
MW340.47 g/mol
LogP3.53
Rot. Bonds3

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

(6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde (PubChem CID 163465888) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde.

Molecular Properties

Compound Name(6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde
PubChem CID163465888
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde
SMILESC=C1CC[C@H]2[C@H](C=O)[C@@H](C3(C)Cc4cn[nH]c4C[C@@H]3C=O)CC[C@]12C
InChIInChI=1S/C21H28N2O2/c1-13-4-5-17-16(12-25)18(6-7-20(13,17)2)21(3)9-14-10-22-23-19(14)8-15(21)11-24/h10-12,15-18H,1,4-9H2,2-3H3,(H,22,23)/t15-,16+,17+,18+,20-,21?/m1/s1
InChIKeyBSNWJIINXFWQDL-QQTDGFGISA-N
XLogP3.53
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde?
The IUPAC name of (6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde (CID 163465888) is (6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-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 (6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde?
The canonical SMILES for (6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde is C=C1CC[C@H]2[C@H](C=O)[C@@H](C3(C)Cc4cn[nH]c4C[C@@H]3C=O)CC[C@]12C.
What is the InChIKey of (6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde?
The InChIKey is BSNWJIINXFWQDL-QQTDGFGISA-N. The full InChI is InChI=1S/C21H28N2O2/c1-13-4-5-17-16(12-25)18(6-7-20(13,17)2)21(3)9-14-10-22-23-19(14)8-15(21)11-24/h10-12,15-18H,1,4-9H2,2-3H3,(H,22,23)/t15-,16+,17+,18+,20-,21?/m1/s1.
What are the key properties of (6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde?
(6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-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 340.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-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 163465888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).