(3aR,5R,9bS)-4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-8-ol

C36H34BrN3O5 — CID 23928201

IUPAC(3aR,5R,9bS)-4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-8-ol
SMILESCOc1cc2c(cc1O)[C@H]1C(c3ccccc3)=NO[C@H]1N(Cc1cc3c(cc1Br)OCO3)[C@@H]2c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C36H34BrN3O5/c1-42-30-17-27-26(16-29(30)41)33-34(23-7-3-2-4-8-23)38-45-36(33)40(20-25-15-31-32(18-28(25)37)44-21-43-31)35(27)24-11-9-22(10-12-24)19-39-13-5-6-14-39/h2-4,7-12,15-18,33,35-36,41H,5-6,13-14,19-21H2,1H3/t33-,35+,36+/m0/s1
InChIKeySRFZREGFOBBSQO-DFOKCWARSA-N
MW668.59 g/mol
LogP6.94
Rot. Bonds7

About (3aR,5R,9bS)-4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-8-ol

(3aR,5R,9bS)-4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-8-ol (PubChem CID 23928201) has the molecular formula C36H34BrN3O5 and a molecular weight of 668.59 g/mol. Its IUPAC name is (3aR,5R,9bS)-4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-8-ol.

Molecular Properties

Compound Name(3aR,5R,9bS)-4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-8-ol
PubChem CID23928201
Molecular FormulaC36H34BrN3O5
Molecular Weight668.59 g/mol
Exact Mass667.17
IUPAC Name(3aR,5R,9bS)-4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-8-ol
SMILESCOc1cc2c(cc1O)[C@H]1C(c3ccccc3)=NO[C@H]1N(Cc1cc3c(cc1Br)OCO3)[C@@H]2c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C36H34BrN3O5/c1-42-30-17-27-26(16-29(30)41)33-34(23-7-3-2-4-8-23)38-45-36(33)40(20-25-15-31-32(18-28(25)37)44-21-43-31)35(27)24-11-9-22(10-12-24)19-39-13-5-6-14-39/h2-4,7-12,15-18,33,35-36,41H,5-6,13-14,19-21H2,1H3/t33-,35+,36+/m0/s1
InChIKeySRFZREGFOBBSQO-DFOKCWARSA-N
XLogP6.94
TPSA75.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.59
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aR,5R,9bS)-4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-8-ol with MolForge

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Related Compounds

(3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol
CID 23983793
1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
CID 1375737
1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone
CID 95888911
7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 23757326
(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 1096570
[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 112840706
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol
CID 117219975
2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980162
(3R)-N,N-diethyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 40501214
4-[(10bS)-1'-benzylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
CID 136827010
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 163032541

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,9bS)-4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-8-ol?
The IUPAC name of (3aR,5R,9bS)-4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-8-ol (CID 23928201) is (3aR,5R,9bS)-4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-8-ol.
What is the SMILES notation for (3aR,5R,9bS)-4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-8-ol?
The canonical SMILES for (3aR,5R,9bS)-4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-8-ol is COc1cc2c(cc1O)[C@H]1C(c3ccccc3)=NO[C@H]1N(Cc1cc3c(cc1Br)OCO3)[C@@H]2c1ccc(CN2CCCC2)cc1.
What is the InChIKey of (3aR,5R,9bS)-4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-8-ol?
The InChIKey is SRFZREGFOBBSQO-DFOKCWARSA-N. The full InChI is InChI=1S/C36H34BrN3O5/c1-42-30-17-27-26(16-29(30)41)33-34(23-7-3-2-4-8-23)38-45-36(33)40(20-25-15-31-32(18-28(25)37)44-21-43-31)35(27)24-11-9-22(10-12-24)19-39-13-5-6-14-39/h2-4,7-12,15-18,33,35-36,41H,5-6,13-14,19-21H2,1H3/t33-,35+,36+/m0/s1.
What are the key properties of (3aR,5R,9bS)-4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-8-ol?
(3aR,5R,9bS)-4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-8-ol has a molecular weight of 668.59 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,9bS)-4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methoxy-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-8-ol is sourced from PubChem (CID 23928201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).