(3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C27H31N3O3 — CID 21134012

IUPAC(3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC[C@H]1Cc2ccc(OCCN(C)c3ccccn3)cc2C(C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C27H31N3O3/c1-3-22-17-21-12-13-23(33-16-15-29(2)25-11-7-8-14-28-25)18-24(21)26(27(31)32)30(22)19-20-9-5-4-6-10-20/h4-14,18,22,26H,3,15-17,19H2,1-2H3,(H,31,32)/t22-,26?/m0/s1
InChIKeyMDADYOHBWNBGLN-CHQVSRGASA-N
MW445.56 g/mol
LogP4.56
Rot. Bonds9

About (3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

(3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 21134012) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID21134012
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name(3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC[C@H]1Cc2ccc(OCCN(C)c3ccccn3)cc2C(C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C27H31N3O3/c1-3-22-17-21-12-13-23(33-16-15-29(2)25-11-7-8-14-28-25)18-24(21)26(27(31)32)30(22)19-20-9-5-4-6-10-20/h4-14,18,22,26H,3,15-17,19H2,1-2H3,(H,31,32)/t22-,26?/m0/s1
InChIKeyMDADYOHBWNBGLN-CHQVSRGASA-N
XLogP4.56
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

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Related Compounds

SB-265123
CID 9952958
4-(4-(2-(Phenyl-2-pyridinylamino)ethoxy)phenyl)butyric acid
CID 25098573
(R)-10,11-Dihydro 3-[3-(pyridin-2-ylamino)-1-propyloxy]-5H-dibenzo[a,d]cycloheptene-10-acetic acid
CID 12071479
{3-[3-(Pyridin-2-ylamino)-propoxy]-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-10-yl}-acetic acid
CID 15888084
3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[2-[(E)-C-phenylcarbonohydrazonoyl]anilino]propanoic acid
CID 44364500
(2S)-2-(3-phenylbutanoylamino)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid
CID 137633285
3-[4-[2-[Butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
CID 25109387
3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid
CID 25109582
3-[4-[2-[Ethyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
CID 25109583
3-[4-[2-[Propyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
CID 25109584
3-[4-[2-[Pentyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
CID 25109585
3-[4-[2-[Hexyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
CID 25109586

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of (3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 21134012) is (3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for (3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for (3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC[C@H]1Cc2ccc(OCCN(C)c3ccccn3)cc2C(C(=O)O)N1Cc1ccccc1.
What is the InChIKey of (3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is MDADYOHBWNBGLN-CHQVSRGASA-N. The full InChI is InChI=1S/C27H31N3O3/c1-3-22-17-21-12-13-23(33-16-15-29(2)25-11-7-8-14-28-25)18-24(21)26(27(31)32)30(22)19-20-9-5-4-6-10-20/h4-14,18,22,26H,3,15-17,19H2,1-2H3,(H,31,32)/t22-,26?/m0/s1.
What are the key properties of (3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
(3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 445.56 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 21134012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).