(1S,3aS,4R,5S,7aS)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-4,7a-dimethyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol

C25H35N3O2 — CID 170241343

IUPAC(1S,3aS,4R,5S,7aS)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-4,7a-dimethyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol
SMILESC[C@@H]1[C@@H]([C@@]2(C)Cc3cn[nH]c3C[C@@H]2CO)CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1ccccn1
InChIInChI=1S/C25H35N3O2/c1-16-19(23(2)13-17-14-27-28-21(17)12-18(23)15-29)7-9-24(3)20(16)8-10-25(24,30)22-6-4-5-11-26-22/h4-6,11,14,16,18-20,29-30H,7-10,12-13,15H2,1-3H3,(H,27,28)/t16-,18-,19+,20+,23+,24+,25-/m1/s1
InChIKeyZVOCEVUBOMXIDI-JEIQAKCQSA-N
MW409.57 g/mol
LogP3.87
Rot. Bonds3

About (1S,3aS,4R,5S,7aS)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-4,7a-dimethyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol

(1S,3aS,4R,5S,7aS)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-4,7a-dimethyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol (PubChem CID 170241343) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is (1S,3aS,4R,5S,7aS)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-4,7a-dimethyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol.

Molecular Properties

Compound Name(1S,3aS,4R,5S,7aS)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-4,7a-dimethyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol
PubChem CID170241343
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name(1S,3aS,4R,5S,7aS)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-4,7a-dimethyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol
SMILESC[C@@H]1[C@@H]([C@@]2(C)Cc3cn[nH]c3C[C@@H]2CO)CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1ccccn1
InChIInChI=1S/C25H35N3O2/c1-16-19(23(2)13-17-14-27-28-21(17)12-18(23)15-29)7-9-24(3)20(16)8-10-25(24,30)22-6-4-5-11-26-22/h4-6,11,14,16,18-20,29-30H,7-10,12-13,15H2,1-3H3,(H,27,28)/t16-,18-,19+,20+,23+,24+,25-/m1/s1
InChIKeyZVOCEVUBOMXIDI-JEIQAKCQSA-N
XLogP3.87
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,3aS,4R,5S,7aS)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-4,7a-dimethyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4R,5S,7aS)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-4,7a-dimethyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol?
The IUPAC name of (1S,3aS,4R,5S,7aS)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-4,7a-dimethyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol (CID 170241343) is (1S,3aS,4R,5S,7aS)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-4,7a-dimethyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol.
What is the SMILES notation for (1S,3aS,4R,5S,7aS)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-4,7a-dimethyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol?
The canonical SMILES for (1S,3aS,4R,5S,7aS)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-4,7a-dimethyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol is C[C@@H]1[C@@H]([C@@]2(C)Cc3cn[nH]c3C[C@@H]2CO)CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1ccccn1.
What is the InChIKey of (1S,3aS,4R,5S,7aS)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-4,7a-dimethyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol?
The InChIKey is ZVOCEVUBOMXIDI-JEIQAKCQSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-16-19(23(2)13-17-14-27-28-21(17)12-18(23)15-29)7-9-24(3)20(16)8-10-25(24,30)22-6-4-5-11-26-22/h4-6,11,14,16,18-20,29-30H,7-10,12-13,15H2,1-3H3,(H,27,28)/t16-,18-,19+,20+,23+,24+,25-/m1/s1.
What are the key properties of (1S,3aS,4R,5S,7aS)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-4,7a-dimethyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol?
(1S,3aS,4R,5S,7aS)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-4,7a-dimethyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol has a molecular weight of 409.57 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4R,5S,7aS)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-4,7a-dimethyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol is sourced from PubChem (CID 170241343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).