[(3R,11bR)-11b-benzyl-9-phenylmethoxy-3-propyl-2,4,6,7-tetrahydro-1H-benzo[a]quinolizin-3-yl]methanol

C31H37NO2 — CID 68582796

IUPAC[(3R,11bR)-11b-benzyl-9-phenylmethoxy-3-propyl-2,4,6,7-tetrahydro-1H-benzo[a]quinolizin-3-yl]methanol
SMILESCCC[C@@]1(CO)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4ccccc4)cc3CCN2C1
InChIInChI=1S/C31H37NO2/c1-2-16-30(24-33)17-18-31(21-25-9-5-3-6-10-25)29-14-13-28(20-27(29)15-19-32(31)23-30)34-22-26-11-7-4-8-12-26/h3-14,20,33H,2,15-19,21-24H2,1H3/t30-,31-/m1/s1
InChIKeyYNCYWVWXQKCLQF-FIRIVFDPSA-N
MW455.64 g/mol
LogP6.13
Rot. Bonds8

About [(3R,11bR)-11b-benzyl-9-phenylmethoxy-3-propyl-2,4,6,7-tetrahydro-1H-benzo[a]quinolizin-3-yl]methanol

[(3R,11bR)-11b-benzyl-9-phenylmethoxy-3-propyl-2,4,6,7-tetrahydro-1H-benzo[a]quinolizin-3-yl]methanol (PubChem CID 68582796) has the molecular formula C31H37NO2 and a molecular weight of 455.64 g/mol. Its IUPAC name is [(3R,11bR)-11b-benzyl-9-phenylmethoxy-3-propyl-2,4,6,7-tetrahydro-1H-benzo[a]quinolizin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,11bR)-11b-benzyl-9-phenylmethoxy-3-propyl-2,4,6,7-tetrahydro-1H-benzo[a]quinolizin-3-yl]methanol
PubChem CID68582796
Molecular FormulaC31H37NO2
Molecular Weight455.64 g/mol
Exact Mass455.28
IUPAC Name[(3R,11bR)-11b-benzyl-9-phenylmethoxy-3-propyl-2,4,6,7-tetrahydro-1H-benzo[a]quinolizin-3-yl]methanol
SMILESCCC[C@@]1(CO)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4ccccc4)cc3CCN2C1
InChIInChI=1S/C31H37NO2/c1-2-16-30(24-33)17-18-31(21-25-9-5-3-6-10-25)29-14-13-28(20-27(29)15-19-32(31)23-30)34-22-26-11-7-4-8-12-26/h3-14,20,33H,2,15-19,21-24H2,1H3/t30-,31-/m1/s1
InChIKeyYNCYWVWXQKCLQF-FIRIVFDPSA-N
XLogP6.13
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R,11bR)-11b-benzyl-9-phenylmethoxy-3-propyl-2,4,6,7-tetrahydro-1H-benzo[a]quinolizin-3-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

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CID 134164541
4-(1-methyl-2-phenyl-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl)phenol
CID 10982720
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580775
(2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 10186109
(2R,4aS,10aR)-4a-benzyl-7-[(5-methyl-1,2-oxazol-3-yl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68583460
CID 176987273
CID 176987273
(2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68582617
(2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580530
2-benzyl-5-phenylmethoxy-1,3-dihydroisoindole
CID 171397259

Frequently Asked Questions

What is the IUPAC name of [(3R,11bR)-11b-benzyl-9-phenylmethoxy-3-propyl-2,4,6,7-tetrahydro-1H-benzo[a]quinolizin-3-yl]methanol?
The IUPAC name of [(3R,11bR)-11b-benzyl-9-phenylmethoxy-3-propyl-2,4,6,7-tetrahydro-1H-benzo[a]quinolizin-3-yl]methanol (CID 68582796) is [(3R,11bR)-11b-benzyl-9-phenylmethoxy-3-propyl-2,4,6,7-tetrahydro-1H-benzo[a]quinolizin-3-yl]methanol.
What is the SMILES notation for [(3R,11bR)-11b-benzyl-9-phenylmethoxy-3-propyl-2,4,6,7-tetrahydro-1H-benzo[a]quinolizin-3-yl]methanol?
The canonical SMILES for [(3R,11bR)-11b-benzyl-9-phenylmethoxy-3-propyl-2,4,6,7-tetrahydro-1H-benzo[a]quinolizin-3-yl]methanol is CCC[C@@]1(CO)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4ccccc4)cc3CCN2C1.
What is the InChIKey of [(3R,11bR)-11b-benzyl-9-phenylmethoxy-3-propyl-2,4,6,7-tetrahydro-1H-benzo[a]quinolizin-3-yl]methanol?
The InChIKey is YNCYWVWXQKCLQF-FIRIVFDPSA-N. The full InChI is InChI=1S/C31H37NO2/c1-2-16-30(24-33)17-18-31(21-25-9-5-3-6-10-25)29-14-13-28(20-27(29)15-19-32(31)23-30)34-22-26-11-7-4-8-12-26/h3-14,20,33H,2,15-19,21-24H2,1H3/t30-,31-/m1/s1.
What are the key properties of [(3R,11bR)-11b-benzyl-9-phenylmethoxy-3-propyl-2,4,6,7-tetrahydro-1H-benzo[a]quinolizin-3-yl]methanol?
[(3R,11bR)-11b-benzyl-9-phenylmethoxy-3-propyl-2,4,6,7-tetrahydro-1H-benzo[a]quinolizin-3-yl]methanol has a molecular weight of 455.64 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,11bR)-11b-benzyl-9-phenylmethoxy-3-propyl-2,4,6,7-tetrahydro-1H-benzo[a]quinolizin-3-yl]methanol is sourced from PubChem (CID 68582796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).