(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C33H37N3O4 — CID 118680853

IUPAC(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN([C@@H]1CCOC1)C2
InChIInChI=1S/C33H37N3O4/c1-22-24(10-9-23-18-35(14-11-27(22)23)26-12-16-39-21-26)20-40-30-7-3-2-5-28(30)29-6-4-8-31(34-29)36-15-13-33(32(37)38)17-25(33)19-36/h2-10,25-26H,11-21H2,1H3,(H,37,38)/t25-,26+,33+/m0/s1
InChIKeyTXLMDTXJPIRFIO-RLYJWURVSA-N
MW539.68 g/mol
LogP5.08
Rot. Bonds7

About (1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 118680853) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is (1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID118680853
Molecular FormulaC33H37N3O4
Molecular Weight539.68 g/mol
Exact Mass539.28
IUPAC Name(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN([C@@H]1CCOC1)C2
InChIInChI=1S/C33H37N3O4/c1-22-24(10-9-23-18-35(14-11-27(22)23)26-12-16-39-21-26)20-40-30-7-3-2-5-28(30)29-6-4-8-31(34-29)36-15-13-33(32(37)38)17-25(33)19-36/h2-10,25-26H,11-21H2,1H3,(H,37,38)/t25-,26+,33+/m0/s1
InChIKeyTXLMDTXJPIRFIO-RLYJWURVSA-N
XLogP5.08
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The IUPAC name of (1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 118680853) is (1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.
What is the SMILES notation for (1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The canonical SMILES for (1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN([C@@H]1CCOC1)C2.
What is the InChIKey of (1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is TXLMDTXJPIRFIO-RLYJWURVSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-22-24(10-9-23-18-35(14-11-27(22)23)26-12-16-39-21-26)20-40-30-7-3-2-5-28(30)29-6-4-8-31(34-29)36-15-13-33(32(37)38)17-25(33)19-36/h2-10,25-26H,11-21H2,1H3,(H,37,38)/t25-,26+,33+/m0/s1.
What are the key properties of (1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 539.68 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 118680853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).