[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone

C20H29N3O3 — CID 118775360

IUPAC[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cc(C3CCNCC3)ccn1)CC2
InChIInChI=1S/C20H29N3O3/c1-26-20-6-2-16(24)13-18(20)23(11-7-20)19(25)17-12-15(5-10-22-17)14-3-8-21-9-4-14/h5,10,12,14,16,18,21,24H,2-4,6-9,11,13H2,1H3/t16-,18-,20+/m0/s1
InChIKeyJAJYNCCLGYQYPE-XKGZKEIXSA-N
MW359.47 g/mol
LogP1.69
Rot. Bonds3

About [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone

[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone (PubChem CID 118775360) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone
PubChem CID118775360
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cc(C3CCNCC3)ccn1)CC2
InChIInChI=1S/C20H29N3O3/c1-26-20-6-2-16(24)13-18(20)23(11-7-20)19(25)17-12-15(5-10-22-17)14-3-8-21-9-4-14/h5,10,12,14,16,18,21,24H,2-4,6-9,11,13H2,1H3/t16-,18-,20+/m0/s1
InChIKeyJAJYNCCLGYQYPE-XKGZKEIXSA-N
XLogP1.69
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone?
The IUPAC name of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone (CID 118775360) is [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone.
What is the SMILES notation for [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone?
The canonical SMILES for [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone is CO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cc(C3CCNCC3)ccn1)CC2.
What is the InChIKey of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone?
The InChIKey is JAJYNCCLGYQYPE-XKGZKEIXSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-26-20-6-2-16(24)13-18(20)23(11-7-20)19(25)17-12-15(5-10-22-17)14-3-8-21-9-4-14/h5,10,12,14,16,18,21,24H,2-4,6-9,11,13H2,1H3/t16-,18-,20+/m0/s1.
What are the key properties of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone?
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone has a molecular weight of 359.47 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone is sourced from PubChem (CID 118775360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).