(1R,6S)-3-[4-[2-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C34H41N3O5S — CID 118680968

IUPAC(1R,6S)-3-[4-[2-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2C)CCN(CC2COCCO2)CC3)c(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1
InChIInChI=1S/C34H41N3O5S/c1-22-3-6-31(29(15-22)30-21-43-33(35-30)37-12-9-34(32(38)39)16-26(34)17-37)42-19-25-5-4-24-7-10-36(11-8-28(24)23(25)2)18-27-20-40-13-14-41-27/h3-6,15,21,26-27H,7-14,16-20H2,1-2H3,(H,38,39)/t26-,27?,34+/m0/s1
InChIKeyXDQPVXXQINLGES-ATCNEJKZSA-N
MW603.79 g/mol
LogP5.12
Rot. Bonds8

About (1R,6S)-3-[4-[2-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

(1R,6S)-3-[4-[2-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 118680968) has the molecular formula C34H41N3O5S and a molecular weight of 603.79 g/mol. Its IUPAC name is (1R,6S)-3-[4-[2-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3-[4-[2-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID118680968
Molecular FormulaC34H41N3O5S
Molecular Weight603.79 g/mol
Exact Mass603.28
IUPAC Name(1R,6S)-3-[4-[2-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2C)CCN(CC2COCCO2)CC3)c(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1
InChIInChI=1S/C34H41N3O5S/c1-22-3-6-31(29(15-22)30-21-43-33(35-30)37-12-9-34(32(38)39)16-26(34)17-37)42-19-25-5-4-24-7-10-36(11-8-28(24)23(25)2)18-27-20-40-13-14-41-27/h3-6,15,21,26-27H,7-14,16-20H2,1-2H3,(H,38,39)/t26-,27?,34+/m0/s1
InChIKeyXDQPVXXQINLGES-ATCNEJKZSA-N
XLogP5.12
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,6S)-3-[4-[2-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-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-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The IUPAC name of (1R,6S)-3-[4-[2-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 118680968) is (1R,6S)-3-[4-[2-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-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-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The canonical SMILES for (1R,6S)-3-[4-[2-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is Cc1ccc(OCc2ccc3c(c2C)CCN(CC2COCCO2)CC3)c(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1.
What is the InChIKey of (1R,6S)-3-[4-[2-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is XDQPVXXQINLGES-ATCNEJKZSA-N. The full InChI is InChI=1S/C34H41N3O5S/c1-22-3-6-31(29(15-22)30-21-43-33(35-30)37-12-9-34(32(38)39)16-26(34)17-37)42-19-25-5-4-24-7-10-36(11-8-28(24)23(25)2)18-27-20-40-13-14-41-27/h3-6,15,21,26-27H,7-14,16-20H2,1-2H3,(H,38,39)/t26-,27?,34+/m0/s1.
What are the key properties of (1R,6S)-3-[4-[2-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
(1R,6S)-3-[4-[2-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 603.79 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[4-[2-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 118680968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).