4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate

C38H49Br3N2O6 — CID 159245602

IUPAC4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate
SMILESBrCc1ccc2cncc(Br)c2c1.CC(C)(C)OC(=O)CCCCO.CC(C)(C)OC(=O)CCCCOCc1ccc2cncc(Br)c2c1
InChIInChI=1S/C19H24BrNO3.C10H7Br2N.C9H18O3/c1-19(2,3)24-18(22)6-4-5-9-23-13-14-7-8-15-11-21-12-17(20)16(15)10-14;11-4-7-1-2-8-5-13-6-10(12)9(8)3-7;1-9(2,3)12-8(11)6-4-5-7-10/h7-8,10-12H,4-6,9,13H2,1-3H3;1-3,5-6H,4H2;10H,4-7H2,1-3H3
InChIKeyKUQKCDCZEITTTA-UHFFFAOYSA-N
MW869.53 g/mol
LogP10.41
Rot. Bonds12

About 4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate

4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate (PubChem CID 159245602) has the molecular formula C38H49Br3N2O6 and a molecular weight of 869.53 g/mol. Its IUPAC name is 4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate.

Molecular Properties

Compound Name4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate
PubChem CID159245602
Molecular FormulaC38H49Br3N2O6
Molecular Weight869.53 g/mol
Exact Mass866.11
IUPAC Name4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate
SMILESBrCc1ccc2cncc(Br)c2c1.CC(C)(C)OC(=O)CCCCO.CC(C)(C)OC(=O)CCCCOCc1ccc2cncc(Br)c2c1
InChIInChI=1S/C19H24BrNO3.C10H7Br2N.C9H18O3/c1-19(2,3)24-18(22)6-4-5-9-23-13-14-7-8-15-11-21-12-17(20)16(15)10-14;11-4-7-1-2-8-5-13-6-10(12)9(8)3-7;1-9(2,3)12-8(11)6-4-5-7-10/h7-8,10-12H,4-6,9,13H2,1-3H3;1-3,5-6H,4H2;10H,4-7H2,1-3H3
InChIKeyKUQKCDCZEITTTA-UHFFFAOYSA-N
XLogP10.41
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.53
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate
CID 122457865
methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate
CID 122582153
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
2-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecoxy]acetic acid
CID 167705812
tert-butyl 3-(6-bromohexoxy)propanoate
CID 165436316
acetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane
CID 167661793
tert-butyl 2-(3-bromo-4-formylphenyl)acetate
CID 159968952
tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate
CID 168730127
tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate
CID 177188889
tert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate
CID 122595944
tert-butyl 6-(4-pentoxybutoxy)hexanoate
CID 135210268

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate?
The IUPAC name of 4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate (CID 159245602) is 4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate.
What is the SMILES notation for 4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate?
The canonical SMILES for 4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate is BrCc1ccc2cncc(Br)c2c1.CC(C)(C)OC(=O)CCCCO.CC(C)(C)OC(=O)CCCCOCc1ccc2cncc(Br)c2c1.
What is the InChIKey of 4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate?
The InChIKey is KUQKCDCZEITTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO3.C10H7Br2N.C9H18O3/c1-19(2,3)24-18(22)6-4-5-9-23-13-14-7-8-15-11-21-12-17(20)16(15)10-14;11-4-7-1-2-8-5-13-6-10(12)9(8)3-7;1-9(2,3)12-8(11)6-4-5-7-10/h7-8,10-12H,4-6,9,13H2,1-3H3;1-3,5-6H,4H2;10H,4-7H2,1-3H3.
What are the key properties of 4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate?
4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate has a molecular weight of 869.53 g/mol, XLogP of 10.41, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate is sourced from PubChem (CID 159245602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).