(3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

C14H21N3O2 — CID 119065530

IUPAC(3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(Cc1cccnn1)CC2
InChIInChI=1S/C14H21N3O2/c1-19-14-5-4-12(18)9-13(14)17(8-6-14)10-11-3-2-7-15-16-11/h2-3,7,12-13,18H,4-6,8-10H2,1H3/t12-,13+,14-/m1/s1
InChIKeyALYHSGZJYLLSRA-HZSPNIEDSA-N
MW263.34 g/mol
LogP0.98
Rot. Bonds3

About (3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

(3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (PubChem CID 119065530) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
PubChem CID119065530
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(Cc1cccnn1)CC2
InChIInChI=1S/C14H21N3O2/c1-19-14-5-4-12(18)9-13(14)17(8-6-14)10-11-3-2-7-15-16-11/h2-3,7,12-13,18H,4-6,8-10H2,1H3/t12-,13+,14-/m1/s1
InChIKeyALYHSGZJYLLSRA-HZSPNIEDSA-N
XLogP0.98
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118791136
(3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118764868
(3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118795535
3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 156607692
(3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118784992
3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one
CID 118761464
(3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119061423
5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide
CID 118779946
(3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119064553
(3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119063914
2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 118785076
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-quinolin-8-ylmethanone
CID 118795912

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The IUPAC name of (3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (CID 119065530) is (3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.
What is the SMILES notation for (3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The canonical SMILES for (3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is CO[C@@]12CC[C@@H](O)C[C@@H]1N(Cc1cccnn1)CC2.
What is the InChIKey of (3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The InChIKey is ALYHSGZJYLLSRA-HZSPNIEDSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-19-14-5-4-12(18)9-13(14)17(8-6-14)10-11-3-2-7-15-16-11/h2-3,7,12-13,18H,4-6,8-10H2,1H3/t12-,13+,14-/m1/s1.
What are the key properties of (3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
(3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol has a molecular weight of 263.34 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is sourced from PubChem (CID 119065530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).