2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol

C26H34N2O2 — CID 59383330

IUPAC2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol
SMILESOc1ccccc1[C@H]1CN2CCC[C@H]2c2cc(OCCCN3CCCCC3)ccc21
InChIInChI=1S/C26H34N2O2/c29-26-10-3-2-8-22(26)24-19-28-16-6-9-25(28)23-18-20(11-12-21(23)24)30-17-7-15-27-13-4-1-5-14-27/h2-3,8,10-12,18,24-25,29H,1,4-7,9,13-17,19H2/t24-,25-/m0/s1
InChIKeyMWVCQJIYVWMESH-DQEYMECFSA-N
MW406.57 g/mol
LogP4.93
Rot. Bonds6

About 2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol

2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol (PubChem CID 59383330) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol.

Molecular Properties

Compound Name2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol
PubChem CID59383330
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol
SMILESOc1ccccc1[C@H]1CN2CCC[C@H]2c2cc(OCCCN3CCCCC3)ccc21
InChIInChI=1S/C26H34N2O2/c29-26-10-3-2-8-22(26)24-19-28-16-6-9-25(28)23-18-20(11-12-21(23)24)30-17-7-15-27-13-4-1-5-14-27/h2-3,8,10-12,18,24-25,29H,1,4-7,9,13-17,19H2/t24-,25-/m0/s1
InChIKeyMWVCQJIYVWMESH-DQEYMECFSA-N
XLogP4.93
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-pyridin-3-yl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 67542598
(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 59383343
4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile
CID 59383416
6-[3,5-bis(trifluoromethyl)phenyl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 57431073
4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-N,N-dimethylaniline
CID 59383377
(6S,10bS)-6-(3-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 59383432
(6R,10bS)-6-(4-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 59383365
(6S,10bS)-6-(4-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 59383405
9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 143379957
3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile
CID 67543252
4-[3-[[(6S,10bS)-6-imidazo[1,2-a]pyridin-3-yl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
CID 67543445
(6R,10bS)-6-[(2E,4E)-5-methylhepta-2,4-dien-6-yn-2-yl]-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethene
CID 143379924

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol?
The IUPAC name of 2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol (CID 59383330) is 2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol.
What is the SMILES notation for 2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol?
The canonical SMILES for 2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol is Oc1ccccc1[C@H]1CN2CCC[C@H]2c2cc(OCCCN3CCCCC3)ccc21.
What is the InChIKey of 2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol?
The InChIKey is MWVCQJIYVWMESH-DQEYMECFSA-N. The full InChI is InChI=1S/C26H34N2O2/c29-26-10-3-2-8-22(26)24-19-28-16-6-9-25(28)23-18-20(11-12-21(23)24)30-17-7-15-27-13-4-1-5-14-27/h2-3,8,10-12,18,24-25,29H,1,4-7,9,13-17,19H2/t24-,25-/m0/s1.
What are the key properties of 2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol?
2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol has a molecular weight of 406.57 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenol is sourced from PubChem (CID 59383330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).