(1R,6S)-3-[4-[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

C31H35N3O4S — CID 118680922

IUPAC(1R,6S)-3-[4-[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
SMILESO=C(O)[C@@]12CCN(c3nc(-c4ccccc4OCc4ccc5c(c4)CCN(C4CCOCC4)C5)cs3)C[C@@H]1C2
InChIInChI=1S/C31H35N3O4S/c35-29(36)31-10-12-34(18-24(31)16-31)30-32-27(20-39-30)26-3-1-2-4-28(26)38-19-21-5-6-23-17-33(11-7-22(23)15-21)25-8-13-37-14-9-25/h1-6,15,20,24-25H,7-14,16-19H2,(H,35,36)/t24-,31+/m0/s1
InChIKeyBPRUHBAEGLPCMN-QXNWPYRLSA-N
MW545.71 g/mol
LogP5.23
Rot. Bonds7

About (1R,6S)-3-[4-[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-[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 118680922) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is (1R,6S)-3-[4-[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-[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 CID118680922
Molecular FormulaC31H35N3O4S
Molecular Weight545.71 g/mol
Exact Mass545.23
IUPAC Name(1R,6S)-3-[4-[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
SMILESO=C(O)[C@@]12CCN(c3nc(-c4ccccc4OCc4ccc5c(c4)CCN(C4CCOCC4)C5)cs3)C[C@@H]1C2
InChIInChI=1S/C31H35N3O4S/c35-29(36)31-10-12-34(18-24(31)16-31)30-32-27(20-39-30)26-3-1-2-4-28(26)38-19-21-5-6-23-17-33(11-7-22(23)15-21)25-8-13-37-14-9-25/h1-6,15,20,24-25H,7-14,16-19H2,(H,35,36)/t24-,31+/m0/s1
InChIKeyBPRUHBAEGLPCMN-QXNWPYRLSA-N
XLogP5.23
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,6S)-3-[4-[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-[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-[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 118680922) is (1R,6S)-3-[4-[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-[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-[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 O=C(O)[C@@]12CCN(c3nc(-c4ccccc4OCc4ccc5c(c4)CCN(C4CCOCC4)C5)cs3)C[C@@H]1C2.
What is the InChIKey of (1R,6S)-3-[4-[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 BPRUHBAEGLPCMN-QXNWPYRLSA-N. The full InChI is InChI=1S/C31H35N3O4S/c35-29(36)31-10-12-34(18-24(31)16-31)30-32-27(20-39-30)26-3-1-2-4-28(26)38-19-21-5-6-23-17-33(11-7-22(23)15-21)25-8-13-37-14-9-25/h1-6,15,20,24-25H,7-14,16-19H2,(H,35,36)/t24-,31+/m0/s1.
What are the key properties of (1R,6S)-3-[4-[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-[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 545.71 g/mol, XLogP of 5.23, 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-[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 118680922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).