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

C32H37N3O4S — CID 118680923

IUPAC(1R,6S)-3-[4-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1cccc(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2
InChIInChI=1S/C32H37N3O4S/c1-21-3-2-4-27(28-20-40-31(33-28)35-12-10-32(30(36)37)16-25(32)18-35)29(21)39-19-22-5-6-24-17-34(11-7-23(24)15-22)26-8-13-38-14-9-26/h2-6,15,20,25-26H,7-14,16-19H2,1H3,(H,36,37)/t25-,32+/m0/s1
InChIKeyLOWNDUQYVUTWDH-ZOYWYXQUSA-N
MW559.73 g/mol
LogP5.54
Rot. Bonds7

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

(1R,6S)-3-[4-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 118680923) has the molecular formula C32H37N3O4S and a molecular weight of 559.73 g/mol. Its IUPAC name is (1R,6S)-3-[4-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3-[4-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID118680923
Molecular FormulaC32H37N3O4S
Molecular Weight559.73 g/mol
Exact Mass559.25
IUPAC Name(1R,6S)-3-[4-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1cccc(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2
InChIInChI=1S/C32H37N3O4S/c1-21-3-2-4-27(28-20-40-31(33-28)35-12-10-32(30(36)37)16-25(32)18-35)29(21)39-19-22-5-6-24-17-34(11-7-23(24)15-22)26-8-13-38-14-9-26/h2-6,15,20,25-26H,7-14,16-19H2,1H3,(H,36,37)/t25-,32+/m0/s1
InChIKeyLOWNDUQYVUTWDH-ZOYWYXQUSA-N
XLogP5.54
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,6S)-3-[4-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-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-[4-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The IUPAC name of (1R,6S)-3-[4-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 118680923) is (1R,6S)-3-[4-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.
What is the SMILES notation for (1R,6S)-3-[4-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The canonical SMILES for (1R,6S)-3-[4-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is Cc1cccc(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2.
What is the InChIKey of (1R,6S)-3-[4-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is LOWNDUQYVUTWDH-ZOYWYXQUSA-N. The full InChI is InChI=1S/C32H37N3O4S/c1-21-3-2-4-27(28-20-40-31(33-28)35-12-10-32(30(36)37)16-25(32)18-35)29(21)39-19-22-5-6-24-17-34(11-7-23(24)15-22)26-8-13-38-14-9-26/h2-6,15,20,25-26H,7-14,16-19H2,1H3,(H,36,37)/t25-,32+/m0/s1.
What are the key properties of (1R,6S)-3-[4-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
(1R,6S)-3-[4-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 559.73 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[4-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 118680923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).