2-butyl-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C22H27NO4 — CID 22402440

IUPAC2-butyl-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCCN1Cc2ccc(OC)c(OCc3ccccc3)c2CC1C(=O)O
InChIInChI=1S/C22H27NO4/c1-3-4-12-23-14-17-10-11-20(26-2)21(18(17)13-19(23)22(24)25)27-15-16-8-6-5-7-9-16/h5-11,19H,3-4,12-15H2,1-2H3,(H,24,25)
InChIKeyWGRQMMGFDPFVOC-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.89
Rot. Bonds8

About 2-butyl-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-butyl-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 22402440) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-butyl-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-butyl-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID22402440
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name2-butyl-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCCN1Cc2ccc(OC)c(OCc3ccccc3)c2CC1C(=O)O
InChIInChI=1S/C22H27NO4/c1-3-4-12-23-14-17-10-11-20(26-2)21(18(17)13-19(23)22(24)25)27-15-16-8-6-5-7-9-16/h5-11,19H,3-4,12-15H2,1-2H3,(H,24,25)
InChIKeyWGRQMMGFDPFVOC-UHFFFAOYSA-N
XLogP3.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(3S)-2-(2-butoxy-2-phenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505659
(3S)-6-methoxy-2-[(2S)-2-phenoxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505393
2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22402458
(3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67738922
(3S)-2-[(2R)-2-(cyclopentylamino)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505405
(3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505370
(3R)-2-[(2R)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505364
potassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 74086341
(3S)-6-methoxy-5-phenylmethoxy-2-[2-phenyl-2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505648
(3S)-2-[(2R)-2-(2-fluorophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505266
(3R)-6-methoxy-2-[(2R)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505213
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-butyl-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 22402440) is 2-butyl-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-butyl-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-butyl-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCCCN1Cc2ccc(OC)c(OCc3ccccc3)c2CC1C(=O)O.
What is the InChIKey of 2-butyl-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is WGRQMMGFDPFVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-3-4-12-23-14-17-10-11-20(26-2)21(18(17)13-19(23)22(24)25)27-15-16-8-6-5-7-9-16/h5-11,19H,3-4,12-15H2,1-2H3,(H,24,25).
What are the key properties of 2-butyl-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-butyl-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 369.46 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 22402440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).