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

C25H36N4O2 — CID 155789840

IUPAC(1S,3aS,4R,5S,7aS)-4-(aminomethyl)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol
SMILESC[C@]1([C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)c3ccccn3)[C@@H]2CN)Cc2cn[nH]c2C[C@@H]1CO
InChIInChI=1S/C25H36N4O2/c1-23(12-16-14-28-29-21(16)11-17(23)15-30)19-6-8-24(2)20(18(19)13-26)7-9-25(24,31)22-5-3-4-10-27-22/h3-5,10,14,17-20,30-31H,6-9,11-13,15,26H2,1-2H3,(H,28,29)/t17-,18-,19+,20+,23+,24+,25-/m1/s1
InChIKeyHFKMFBUBTLPPRE-SBEHTTFISA-N
MW424.59 g/mol
LogP2.81
Rot. Bonds4

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

(1S,3aS,4R,5S,7aS)-4-(aminomethyl)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol (PubChem CID 155789840) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is (1S,3aS,4R,5S,7aS)-4-(aminomethyl)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol.

Molecular Properties

Compound Name(1S,3aS,4R,5S,7aS)-4-(aminomethyl)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol
PubChem CID155789840
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name(1S,3aS,4R,5S,7aS)-4-(aminomethyl)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol
SMILESC[C@]1([C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)c3ccccn3)[C@@H]2CN)Cc2cn[nH]c2C[C@@H]1CO
InChIInChI=1S/C25H36N4O2/c1-23(12-16-14-28-29-21(16)11-17(23)15-30)19-6-8-24(2)20(18(19)13-26)7-9-25(24,31)22-5-3-4-10-27-22/h3-5,10,14,17-20,30-31H,6-9,11-13,15,26H2,1-2H3,(H,28,29)/t17-,18-,19+,20+,23+,24+,25-/m1/s1
InChIKeyHFKMFBUBTLPPRE-SBEHTTFISA-N
XLogP2.81
TPSA108.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4R,5S,7aS)-4-(aminomethyl)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol?
The IUPAC name of (1S,3aS,4R,5S,7aS)-4-(aminomethyl)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol (CID 155789840) is (1S,3aS,4R,5S,7aS)-4-(aminomethyl)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-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)-4-(aminomethyl)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol?
The canonical SMILES for (1S,3aS,4R,5S,7aS)-4-(aminomethyl)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol is C[C@]1([C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)c3ccccn3)[C@@H]2CN)Cc2cn[nH]c2C[C@@H]1CO.
What is the InChIKey of (1S,3aS,4R,5S,7aS)-4-(aminomethyl)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol?
The InChIKey is HFKMFBUBTLPPRE-SBEHTTFISA-N. The full InChI is InChI=1S/C25H36N4O2/c1-23(12-16-14-28-29-21(16)11-17(23)15-30)19-6-8-24(2)20(18(19)13-26)7-9-25(24,31)22-5-3-4-10-27-22/h3-5,10,14,17-20,30-31H,6-9,11-13,15,26H2,1-2H3,(H,28,29)/t17-,18-,19+,20+,23+,24+,25-/m1/s1.
What are the key properties of (1S,3aS,4R,5S,7aS)-4-(aminomethyl)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol?
(1S,3aS,4R,5S,7aS)-4-(aminomethyl)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol has a molecular weight of 424.59 g/mol, XLogP of 2.81, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4R,5S,7aS)-4-(aminomethyl)-5-[(5R,6S)-6-(hydroxymethyl)-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-pyridin-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol is sourced from PubChem (CID 155789840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).